N-[(3R,4S)-4-[[2-[3-[2-[1-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxyethoxy]-2,6-difluoro-5-methoxyphenyl]-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide

C54H58Cl2F2N12O10 — CID 139456751

IUPACN-[(3R,4S)-4-[[2-[3-[2-[1-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxyethoxy]-2,6-difluoro-5-methoxyphenyl]-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(N3CCC(OC)C3)nc(-c3c(F)c(OC)cc(OCCOC4CCN(c5nc(-c6c(Cl)c(OC)cc(OC)c6Cl)nc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)cc56)C4)c3F)nc2cn1
InChIInChI=1S/C54H58Cl2F2N12O10/c1-7-43(71)63-35-25-77-23-33(35)61-41-15-29-31(19-59-41)65-51(45-47(55)37(74-4)17-38(75-5)48(45)56)67-53(29)70-12-10-28(22-70)79-13-14-80-40-18-39(76-6)49(57)46(50(40)58)52-66-32-20-60-42(62-34-24-78-26-36(34)64-44(72)8-2)16-30(32)54(68-52)69-11-9-27(21-69)73-3/h7-8,15-20,27-28,33-36H,1-2,9-14,21-26H2,3-6H3,(H,59,61)(H,60,62)(H,63,71)(H,64,72)/t27?,28?,33-,34-,35+,36+/m1/s1
InChIKeyYLEFYCOBFTXFML-DPSSHIKLSA-N
MW1144.03 g/mol
LogP6.17
Rot. Bonds21

About N-[(3R,4S)-4-[[2-[3-[2-[1-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxyethoxy]-2,6-difluoro-5-methoxyphenyl]-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[2-[3-[2-[1-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxyethoxy]-2,6-difluoro-5-methoxyphenyl]-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 139456751) has the molecular formula C54H58Cl2F2N12O10 and a molecular weight of 1144.03 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[2-[3-[2-[1-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxyethoxy]-2,6-difluoro-5-methoxyphenyl]-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[[2-[3-[2-[1-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxyethoxy]-2,6-difluoro-5-methoxyphenyl]-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide
PubChem CID139456751
Molecular FormulaC54H58Cl2F2N12O10
Molecular Weight1144.03 g/mol
Exact Mass1142.37
IUPAC NameN-[(3R,4S)-4-[[2-[3-[2-[1-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxyethoxy]-2,6-difluoro-5-methoxyphenyl]-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(N3CCC(OC)C3)nc(-c3c(F)c(OC)cc(OCCOC4CCN(c5nc(-c6c(Cl)c(OC)cc(OC)c6Cl)nc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)cc56)C4)c3F)nc2cn1
InChIInChI=1S/C54H58Cl2F2N12O10/c1-7-43(71)63-35-25-77-23-33(35)61-41-15-29-31(19-59-41)65-51(45-47(55)37(74-4)17-38(75-5)48(45)56)67-53(29)70-12-10-28(22-70)79-13-14-80-40-18-39(76-6)49(57)46(50(40)58)52-66-32-20-60-42(62-34-24-78-26-36(34)64-44(72)8-2)16-30(32)54(68-52)69-11-9-27(21-69)73-3/h7-8,15-20,27-28,33-36H,1-2,9-14,21-26H2,3-6H3,(H,59,61)(H,60,62)(H,63,71)(H,64,72)/t27?,28?,33-,34-,35+,36+/m1/s1
InChIKeyYLEFYCOBFTXFML-DPSSHIKLSA-N
XLogP6.17
TPSA239.92 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001144.03
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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-[[2-[3-[2-[1-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxyethoxy]-2,6-difluoro-5-methoxyphenyl]-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-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-[[2-[3-[2-[1-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxyethoxy]-2,6-difluoro-5-methoxyphenyl]-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R,4S)-4-[[2-[3-[2-[1-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxyethoxy]-2,6-difluoro-5-methoxyphenyl]-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide (CID 139456751) is N-[(3R,4S)-4-[[2-[3-[2-[1-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxyethoxy]-2,6-difluoro-5-methoxyphenyl]-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R,4S)-4-[[2-[3-[2-[1-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxyethoxy]-2,6-difluoro-5-methoxyphenyl]-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R,4S)-4-[[2-[3-[2-[1-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxyethoxy]-2,6-difluoro-5-methoxyphenyl]-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(N3CCC(OC)C3)nc(-c3c(F)c(OC)cc(OCCOC4CCN(c5nc(-c6c(Cl)c(OC)cc(OC)c6Cl)nc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)cc56)C4)c3F)nc2cn1.
What is the InChIKey of N-[(3R,4S)-4-[[2-[3-[2-[1-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxyethoxy]-2,6-difluoro-5-methoxyphenyl]-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide?
The InChIKey is YLEFYCOBFTXFML-DPSSHIKLSA-N. The full InChI is InChI=1S/C54H58Cl2F2N12O10/c1-7-43(71)63-35-25-77-23-33(35)61-41-15-29-31(19-59-41)65-51(45-47(55)37(74-4)17-38(75-5)48(45)56)67-53(29)70-12-10-28(22-70)79-13-14-80-40-18-39(76-6)49(57)46(50(40)58)52-66-32-20-60-42(62-34-24-78-26-36(34)64-44(72)8-2)16-30(32)54(68-52)69-11-9-27(21-69)73-3/h7-8,15-20,27-28,33-36H,1-2,9-14,21-26H2,3-6H3,(H,59,61)(H,60,62)(H,63,71)(H,64,72)/t27?,28?,33-,34-,35+,36+/m1/s1.
What are the key properties of N-[(3R,4S)-4-[[2-[3-[2-[1-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxyethoxy]-2,6-difluoro-5-methoxyphenyl]-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide?
N-[(3R,4S)-4-[[2-[3-[2-[1-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxyethoxy]-2,6-difluoro-5-methoxyphenyl]-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 1144.03 g/mol, XLogP of 6.17, 21 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[[2-[3-[2-[1-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxyethoxy]-2,6-difluoro-5-methoxyphenyl]-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 139456751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).