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

C30H30ClF2N5O3 — CID 57462798

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

2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-6-morpholin-4-ylpyrimidine-4-carboxamide (PubChem CID 57462798) has the molecular formula C30H30ClF2N5O3 and a molecular weight of 582.05 g/mol. Its IUPAC name is 2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-6-morpholin-4-ylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-6-morpholin-4-ylpyrimidine-4-carboxamide
• PubChem CID: 57462798
• Molecular Formula: C30H30ClF2N5O3
• Molecular Weight: 582.05 g/mol
• Exact Mass: 581.20
• IUPAC Name: 2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-6-morpholin-4-ylpyrimidine-4-carboxamide
• SMILES: C#Cc1cccc(C2(NC[C@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)c3cc(N4CCOCC4)nc(Cl)n3)CC2)c1
• InChI: InChI=1S/C30H30ClF2N5O3/c1-2-19-4-3-5-21(12-19)30(6-7-30)34-18-26(39)24(15-20-13-22(32)16-23(33)14-20)35-28(40)25-17-27(37-29(31)36-25)38-8-10-41-11-9-38/h1,3-5,12-14,16-17,24,26,34,39H,6-11,15,18H2,(H,35,40)/t24-,26-/m0/s1
• InChIKey: JDAWYQYFFFJLFF-AHWVRZQESA-N
• XLogP: 3.21
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.05
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-6-morpholin-4-ylpyrimidine-4-carboxamide?

The IUPAC name of 2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-6-morpholin-4-ylpyrimidine-4-carboxamide (CID 57462798) is 2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-6-morpholin-4-ylpyrimidine-4-carboxamide.

What is the SMILES notation for 2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-6-morpholin-4-ylpyrimidine-4-carboxamide?

The canonical SMILES for 2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-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(Cl)n3)CC2)c1.

What is the InChIKey of 2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-6-morpholin-4-ylpyrimidine-4-carboxamide?

The InChIKey is JDAWYQYFFFJLFF-AHWVRZQESA-N. The full InChI is InChI=1S/C30H30ClF2N5O3/c1-2-19-4-3-5-21(12-19)30(6-7-30)34-18-26(39)24(15-20-13-22(32)16-23(33)14-20)35-28(40)25-17-27(37-29(31)36-25)38-8-10-41-11-9-38/h1,3-5,12-14,16-17,24,26,34,39H,6-11,15,18H2,(H,35,40)/t24-,26-/m0/s1.

What are the key properties of 2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-6-morpholin-4-ylpyrimidine-4-carboxamide?

2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-6-morpholin-4-ylpyrimidine-4-carboxamide has a molecular weight of 582.05 g/mol, XLogP of 3.21, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-6-morpholin-4-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 57462798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).