N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-(pyrimidin-4-ylamino)propanamide

C25H26ClN5O — CID 45486645

IUPACN-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-(pyrimidin-4-ylamino)propanamide
SMILESC[C@H](NC(=O)C(C)(C)Nc1ccncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C25H26ClN5O/c1-17(30-24(32)25(2,3)31-23-11-12-28-16-29-23)22(14-18-7-9-21(26)10-8-18)20-6-4-5-19(13-20)15-27/h4-13,16-17,22H,14H2,1-3H3,(H,30,32)(H,28,29,31)/t17-,22+/m0/s1
InChIKeyVWBSOHOZRNXMFW-HTAPYJJXSA-N
MW447.97 g/mol
LogP4.72
Rot. Bonds8

About N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-(pyrimidin-4-ylamino)propanamide

N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-(pyrimidin-4-ylamino)propanamide (PubChem CID 45486645) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-(pyrimidin-4-ylamino)propanamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-(pyrimidin-4-ylamino)propanamide
PubChem CID45486645
Molecular FormulaC25H26ClN5O
Molecular Weight447.97 g/mol
Exact Mass447.18
IUPAC NameN-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-(pyrimidin-4-ylamino)propanamide
SMILESC[C@H](NC(=O)C(C)(C)Nc1ccncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C25H26ClN5O/c1-17(30-24(32)25(2,3)31-23-11-12-28-16-29-23)22(14-18-7-9-21(26)10-8-18)20-6-4-5-19(13-20)15-27/h4-13,16-17,22H,14H2,1-3H3,(H,30,32)(H,28,29,31)/t17-,22+/m0/s1
InChIKeyVWBSOHOZRNXMFW-HTAPYJJXSA-N
XLogP4.72
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-(pyrimidin-4-ylamino)propanamide?
The IUPAC name of N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-(pyrimidin-4-ylamino)propanamide (CID 45486645) is N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-(pyrimidin-4-ylamino)propanamide.
What is the SMILES notation for N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-(pyrimidin-4-ylamino)propanamide?
The canonical SMILES for N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-(pyrimidin-4-ylamino)propanamide is C[C@H](NC(=O)C(C)(C)Nc1ccncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1.
What is the InChIKey of N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-(pyrimidin-4-ylamino)propanamide?
The InChIKey is VWBSOHOZRNXMFW-HTAPYJJXSA-N. The full InChI is InChI=1S/C25H26ClN5O/c1-17(30-24(32)25(2,3)31-23-11-12-28-16-29-23)22(14-18-7-9-21(26)10-8-18)20-6-4-5-19(13-20)15-27/h4-13,16-17,22H,14H2,1-3H3,(H,30,32)(H,28,29,31)/t17-,22+/m0/s1.
What are the key properties of N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-(pyrimidin-4-ylamino)propanamide?
N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-(pyrimidin-4-ylamino)propanamide has a molecular weight of 447.97 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-(pyrimidin-4-ylamino)propanamide is sourced from PubChem (CID 45486645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).