N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-morpholin-4-ylpyrimidine-4-carboxamide

C36H44F2N6O3 — CID 57462799

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-morpholin-4-ylpyrimidine-4-carboxamide
SMILESC#Cc1cccc(C2(NC[C@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)c3cc(N4CCOCC4)nc(N(CCC)CCC)n3)CC2)c1
InChIInChI=1S/C36H44F2N6O3/c1-4-12-44(13-5-2)35-41-31(23-33(42-35)43-14-16-47-17-15-43)34(46)40-30(21-26-19-28(37)22-29(38)20-26)32(45)24-39-36(10-11-36)27-9-7-8-25(6-3)18-27/h3,7-9,18-20,22-23,30,32,39,45H,4-5,10-17,21,24H2,1-2H3,(H,40,46)/t30-,32-/m0/s1
InChIKeyUVTMCUOUWPUOER-CDZUIXILSA-N
MW646.78 g/mol
LogP4.18
Rot. Bonds15

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-morpholin-4-ylpyrimidine-4-carboxamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-morpholin-4-ylpyrimidine-4-carboxamide (PubChem CID 57462799) has the molecular formula C36H44F2N6O3 and a molecular weight of 646.78 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-morpholin-4-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-morpholin-4-ylpyrimidine-4-carboxamide
PubChem CID57462799
Molecular FormulaC36H44F2N6O3
Molecular Weight646.78 g/mol
Exact Mass646.34
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-morpholin-4-ylpyrimidine-4-carboxamide
SMILESC#Cc1cccc(C2(NC[C@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)c3cc(N4CCOCC4)nc(N(CCC)CCC)n3)CC2)c1
InChIInChI=1S/C36H44F2N6O3/c1-4-12-44(13-5-2)35-41-31(23-33(42-35)43-14-16-47-17-15-43)34(46)40-30(21-26-19-28(37)22-29(38)20-26)32(45)24-39-36(10-11-36)27-9-7-8-25(6-3)18-27/h3,7-9,18-20,22-23,30,32,39,45H,4-5,10-17,21,24H2,1-2H3,(H,40,46)/t30-,32-/m0/s1
InChIKeyUVTMCUOUWPUOER-CDZUIXILSA-N
XLogP4.18
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.78
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-morpholin-4-ylpyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-morpholin-4-ylpyrimidine-4-carboxamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-morpholin-4-ylpyrimidine-4-carboxamide (CID 57462799) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-morpholin-4-ylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-morpholin-4-ylpyrimidine-4-carboxamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-morpholin-4-ylpyrimidine-4-carboxamide is C#Cc1cccc(C2(NC[C@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)c3cc(N4CCOCC4)nc(N(CCC)CCC)n3)CC2)c1.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-morpholin-4-ylpyrimidine-4-carboxamide?
The InChIKey is UVTMCUOUWPUOER-CDZUIXILSA-N. The full InChI is InChI=1S/C36H44F2N6O3/c1-4-12-44(13-5-2)35-41-31(23-33(42-35)43-14-16-47-17-15-43)34(46)40-30(21-26-19-28(37)22-29(38)20-26)32(45)24-39-36(10-11-36)27-9-7-8-25(6-3)18-27/h3,7-9,18-20,22-23,30,32,39,45H,4-5,10-17,21,24H2,1-2H3,(H,40,46)/t30-,32-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-morpholin-4-ylpyrimidine-4-carboxamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-morpholin-4-ylpyrimidine-4-carboxamide has a molecular weight of 646.78 g/mol, XLogP of 4.18, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-morpholin-4-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 57462799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).