N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoropyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

C53H54Cl4F2N12O9 — CID 135181099

IUPACN-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoropyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(N3CCC(OCCOc4cc(OC)c(Cl)c(-c5cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)nc6c(N6CCC(F)(F)C6)n5)c4Cl)C3)c2n1
InChIInChI=1S/C53H54Cl4F2N12O9/c1-6-39(72)62-31-21-77-23-33(31)66-51-60-18-26-14-29(41-43(54)35(74-3)16-36(75-4)44(41)55)64-49(47(26)68-51)70-10-8-28(20-70)79-12-13-80-38-17-37(76-5)45(56)42(46(38)57)30-15-27-19-61-52(67-34-24-78-22-32(34)63-40(73)7-2)69-48(27)50(65-30)71-11-9-53(58,59)25-71/h6-7,14-19,28,31-34H,1-2,8-13,20-25H2,3-5H3,(H,62,72)(H,63,73)(H,60,66,68)(H,61,67,69)/t28?,31-,32-,33+,34+/m0/s1
InChIKeyTUEOEEBGLGTGBW-HUDKVMBDSA-N
MW1182.90 g/mol
LogP7.82
Rot. Bonds20

About N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoropyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoropyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 135181099) has the molecular formula C53H54Cl4F2N12O9 and a molecular weight of 1182.90 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoropyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoropyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
PubChem CID135181099
Molecular FormulaC53H54Cl4F2N12O9
Molecular Weight1182.90 g/mol
Exact Mass1180.29
IUPAC NameN-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoropyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(N3CCC(OCCOc4cc(OC)c(Cl)c(-c5cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)nc6c(N6CCC(F)(F)C6)n5)c4Cl)C3)c2n1
InChIInChI=1S/C53H54Cl4F2N12O9/c1-6-39(72)62-31-21-77-23-33(31)66-51-60-18-26-14-29(41-43(54)35(74-3)16-36(75-4)44(41)55)64-49(47(26)68-51)70-10-8-28(20-70)79-12-13-80-38-17-37(76-5)45(56)42(46(38)57)30-15-27-19-61-52(67-34-24-78-22-32(34)63-40(73)7-2)69-48(27)50(65-30)71-11-9-53(58,59)25-71/h6-7,14-19,28,31-34H,1-2,8-13,20-25H2,3-5H3,(H,62,72)(H,63,73)(H,60,66,68)(H,61,67,69)/t28?,31-,32-,33+,34+/m0/s1
InChIKeyTUEOEEBGLGTGBW-HUDKVMBDSA-N
XLogP7.82
TPSA230.69 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001182.90
LogP ≤ 57.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoropyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoropyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoropyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 135181099) is N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoropyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoropyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoropyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(N3CCC(OCCOc4cc(OC)c(Cl)c(-c5cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)nc6c(N6CCC(F)(F)C6)n5)c4Cl)C3)c2n1.
What is the InChIKey of N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoropyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The InChIKey is TUEOEEBGLGTGBW-HUDKVMBDSA-N. The full InChI is InChI=1S/C53H54Cl4F2N12O9/c1-6-39(72)62-31-21-77-23-33(31)66-51-60-18-26-14-29(41-43(54)35(74-3)16-36(75-4)44(41)55)64-49(47(26)68-51)70-10-8-28(20-70)79-12-13-80-38-17-37(76-5)45(56)42(46(38)57)30-15-27-19-61-52(67-34-24-78-22-32(34)63-40(73)7-2)69-48(27)50(65-30)71-11-9-53(58,59)25-71/h6-7,14-19,28,31-34H,1-2,8-13,20-25H2,3-5H3,(H,62,72)(H,63,73)(H,60,66,68)(H,61,67,69)/t28?,31-,32-,33+,34+/m0/s1.
What are the key properties of N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoropyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoropyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 1182.90 g/mol, XLogP of 7.82, 20 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoropyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 135181099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).