1-benzyl-3-[(4S)-1-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]heptan-4-yl]-1-ethyl-3-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea

About 1-benzyl-3-[(4S)-1-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]heptan-4-yl]-1-ethyl-3-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea

1-benzyl-3-[(4S)-1-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]heptan-4-yl]-1-ethyl-3-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea (PubChem CID 175622113) has the molecular formula C35H42N10O3 and a molecular weight of 650.79 g/mol. Its IUPAC name is 1-benzyl-3-[(4S)-1-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]heptan-4-yl]-1-ethyl-3-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea.

Molecular Properties

Compound Name	1-benzyl-3-[(4S)-1-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]heptan-4-yl]-1-ethyl-3-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea
PubChem CID	175622113
Molecular Formula	C35H42N10O3
Molecular Weight	650.79 g/mol
Exact Mass	650.34
IUPAC Name	1-benzyl-3-[(4S)-1-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]heptan-4-yl]-1-ethyl-3-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea
SMILES	CCC[C@@H](CCCNc1ncc(C#N)c(NC2COC2)n1)N(C(=O)N(CC)Cc1ccccc1)c1ccc(-c2cnc(OC)nc2)cn1
InChI	InChI=1S/C35H42N10O3/c1-4-10-30(13-9-16-37-33-39-19-27(17-36)32(43-33)42-29-23-48-24-29)45(35(46)44(5-2)22-25-11-7-6-8-12-25)31-15-14-26(18-38-31)28-20-40-34(47-3)41-21-28/h6-8,11-12,14-15,18-21,29-30H,4-5,9-10,13,16,22-24H2,1-3H3,(H2,37,39,42,43)/t30-/m0/s1
InChIKey	GDCFDMPWDRRYIN-PMERELPUSA-N
XLogP	5.53
TPSA	154.31 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	16
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.79
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(4S)-1-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]heptan-4-yl]-1-ethyl-3-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea?

The IUPAC name of 1-benzyl-3-[(4S)-1-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]heptan-4-yl]-1-ethyl-3-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea (CID 175622113) is 1-benzyl-3-[(4S)-1-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]heptan-4-yl]-1-ethyl-3-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea.

What is the SMILES notation for 1-benzyl-3-[(4S)-1-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]heptan-4-yl]-1-ethyl-3-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea?

The canonical SMILES for 1-benzyl-3-[(4S)-1-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]heptan-4-yl]-1-ethyl-3-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea is CCC[C@@H](CCCNc1ncc(C#N)c(NC2COC2)n1)N(C(=O)N(CC)Cc1ccccc1)c1ccc(-c2cnc(OC)nc2)cn1.

What is the InChIKey of 1-benzyl-3-[(4S)-1-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]heptan-4-yl]-1-ethyl-3-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea?

The InChIKey is GDCFDMPWDRRYIN-PMERELPUSA-N. The full InChI is InChI=1S/C35H42N10O3/c1-4-10-30(13-9-16-37-33-39-19-27(17-36)32(43-33)42-29-23-48-24-29)45(35(46)44(5-2)22-25-11-7-6-8-12-25)31-15-14-26(18-38-31)28-20-40-34(47-3)41-21-28/h6-8,11-12,14-15,18-21,29-30H,4-5,9-10,13,16,22-24H2,1-3H3,(H2,37,39,42,43)/t30-/m0/s1.

What are the key properties of 1-benzyl-3-[(4S)-1-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]heptan-4-yl]-1-ethyl-3-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea?

1-benzyl-3-[(4S)-1-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]heptan-4-yl]-1-ethyl-3-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea has a molecular weight of 650.79 g/mol, XLogP of 5.53, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[(4S)-1-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]heptan-4-yl]-1-ethyl-3-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea is sourced from PubChem (CID 175622113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).