(2S)-2-amino-4-[[6-[(5-cyanopyrazin-2-yl)amino]pyrimidin-4-yl]amino]-N-phenylbutanamide

C19H19N9O — CID 59613451

IUPAC(2S)-2-amino-4-[[6-[(5-cyanopyrazin-2-yl)amino]pyrimidin-4-yl]amino]-N-phenylbutanamide
SMILESN#Cc1cnc(Nc2cc(NCC[C@H](N)C(=O)Nc3ccccc3)ncn2)cn1
InChIInChI=1S/C19H19N9O/c20-9-14-10-24-18(11-23-14)28-17-8-16(25-12-26-17)22-7-6-15(21)19(29)27-13-4-2-1-3-5-13/h1-5,8,10-12,15H,6-7,21H2,(H,27,29)(H2,22,24,25,26,28)/t15-/m0/s1
InChIKeyFMDBQBBNILZXJB-HNNXBMFYSA-N
MW389.42 g/mol
LogP1.65
Rot. Bonds8

About (2S)-2-amino-4-[[6-[(5-cyanopyrazin-2-yl)amino]pyrimidin-4-yl]amino]-N-phenylbutanamide

(2S)-2-amino-4-[[6-[(5-cyanopyrazin-2-yl)amino]pyrimidin-4-yl]amino]-N-phenylbutanamide (PubChem CID 59613451) has the molecular formula C19H19N9O and a molecular weight of 389.42 g/mol. Its IUPAC name is (2S)-2-amino-4-[[6-[(5-cyanopyrazin-2-yl)amino]pyrimidin-4-yl]amino]-N-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-[[6-[(5-cyanopyrazin-2-yl)amino]pyrimidin-4-yl]amino]-N-phenylbutanamide
PubChem CID59613451
Molecular FormulaC19H19N9O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name(2S)-2-amino-4-[[6-[(5-cyanopyrazin-2-yl)amino]pyrimidin-4-yl]amino]-N-phenylbutanamide
SMILESN#Cc1cnc(Nc2cc(NCC[C@H](N)C(=O)Nc3ccccc3)ncn2)cn1
InChIInChI=1S/C19H19N9O/c20-9-14-10-24-18(11-23-14)28-17-8-16(25-12-26-17)22-7-6-15(21)19(29)27-13-4-2-1-3-5-13/h1-5,8,10-12,15H,6-7,21H2,(H,27,29)(H2,22,24,25,26,28)/t15-/m0/s1
InChIKeyFMDBQBBNILZXJB-HNNXBMFYSA-N
XLogP1.65
TPSA154.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[6-[(5-cyanopyrazin-2-yl)amino]pyrimidin-4-yl]amino]-N-phenylbutanamide?
The IUPAC name of (2S)-2-amino-4-[[6-[(5-cyanopyrazin-2-yl)amino]pyrimidin-4-yl]amino]-N-phenylbutanamide (CID 59613451) is (2S)-2-amino-4-[[6-[(5-cyanopyrazin-2-yl)amino]pyrimidin-4-yl]amino]-N-phenylbutanamide.
What is the SMILES notation for (2S)-2-amino-4-[[6-[(5-cyanopyrazin-2-yl)amino]pyrimidin-4-yl]amino]-N-phenylbutanamide?
The canonical SMILES for (2S)-2-amino-4-[[6-[(5-cyanopyrazin-2-yl)amino]pyrimidin-4-yl]amino]-N-phenylbutanamide is N#Cc1cnc(Nc2cc(NCC[C@H](N)C(=O)Nc3ccccc3)ncn2)cn1.
What is the InChIKey of (2S)-2-amino-4-[[6-[(5-cyanopyrazin-2-yl)amino]pyrimidin-4-yl]amino]-N-phenylbutanamide?
The InChIKey is FMDBQBBNILZXJB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19N9O/c20-9-14-10-24-18(11-23-14)28-17-8-16(25-12-26-17)22-7-6-15(21)19(29)27-13-4-2-1-3-5-13/h1-5,8,10-12,15H,6-7,21H2,(H,27,29)(H2,22,24,25,26,28)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-4-[[6-[(5-cyanopyrazin-2-yl)amino]pyrimidin-4-yl]amino]-N-phenylbutanamide?
(2S)-2-amino-4-[[6-[(5-cyanopyrazin-2-yl)amino]pyrimidin-4-yl]amino]-N-phenylbutanamide has a molecular weight of 389.42 g/mol, XLogP of 1.65, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[6-[(5-cyanopyrazin-2-yl)amino]pyrimidin-4-yl]amino]-N-phenylbutanamide is sourced from PubChem (CID 59613451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).