N-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-(2-methoxyethoxy)propanamide

C37H42F2N6O5 — CID 163377938

IUPACN-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-(2-methoxyethoxy)propanamide
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C)c3nc(-c4ccc(NC(=O)CCOCCOC)cc4F)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C37H42F2N6O5/c1-7-32(47)43-14-15-44(24(5)21-43)35-28-20-30(39)33(27-12-11-25(19-29(27)38)40-31(46)13-16-50-18-17-49-6)41-36(28)45(37(48)42-35)34-23(4)9-8-10-26(34)22(2)3/h7-12,19-20,22,24H,1,13-18,21H2,2-6H3,(H,40,46)/t24-/m0/s1
InChIKeyHTUKBWRABSUPPW-DEOSSOPVSA-N
MW688.78 g/mol
LogP5.37
Rot. Bonds12

About N-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-(2-methoxyethoxy)propanamide

N-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-(2-methoxyethoxy)propanamide (PubChem CID 163377938) has the molecular formula C37H42F2N6O5 and a molecular weight of 688.78 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-(2-methoxyethoxy)propanamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-(2-methoxyethoxy)propanamide
PubChem CID163377938
Molecular FormulaC37H42F2N6O5
Molecular Weight688.78 g/mol
Exact Mass688.32
IUPAC NameN-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-(2-methoxyethoxy)propanamide
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C)c3nc(-c4ccc(NC(=O)CCOCCOC)cc4F)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C37H42F2N6O5/c1-7-32(47)43-14-15-44(24(5)21-43)35-28-20-30(39)33(27-12-11-25(19-29(27)38)40-31(46)13-16-50-18-17-49-6)41-36(28)45(37(48)42-35)34-23(4)9-8-10-26(34)22(2)3/h7-12,19-20,22,24H,1,13-18,21H2,2-6H3,(H,40,46)/t24-/m0/s1
InChIKeyHTUKBWRABSUPPW-DEOSSOPVSA-N
XLogP5.37
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.78
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-(2-methoxyethoxy)propanamide?
The IUPAC name of N-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-(2-methoxyethoxy)propanamide (CID 163377938) is N-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-(2-methoxyethoxy)propanamide.
What is the SMILES notation for N-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-(2-methoxyethoxy)propanamide?
The canonical SMILES for N-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-(2-methoxyethoxy)propanamide is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C)c3nc(-c4ccc(NC(=O)CCOCCOC)cc4F)c(F)cc23)[C@@H](C)C1.
What is the InChIKey of N-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-(2-methoxyethoxy)propanamide?
The InChIKey is HTUKBWRABSUPPW-DEOSSOPVSA-N. The full InChI is InChI=1S/C37H42F2N6O5/c1-7-32(47)43-14-15-44(24(5)21-43)35-28-20-30(39)33(27-12-11-25(19-29(27)38)40-31(46)13-16-50-18-17-49-6)41-36(28)45(37(48)42-35)34-23(4)9-8-10-26(34)22(2)3/h7-12,19-20,22,24H,1,13-18,21H2,2-6H3,(H,40,46)/t24-/m0/s1.
What are the key properties of N-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-(2-methoxyethoxy)propanamide?
N-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-(2-methoxyethoxy)propanamide has a molecular weight of 688.78 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-(2-methoxyethoxy)propanamide is sourced from PubChem (CID 163377938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).