[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-pyrrolidin-1-ylmethanone

C22H25N7OS — CID 16718602

IUPAC[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(C(=O)N4CCCC4)cc3)n2)n[nH]1
InChIInChI=1S/C22H25N7OS/c1-15-13-19(27-26-15)23-18-14-20(28-11-4-12-28)25-22(24-18)31-17-7-5-16(6-8-17)21(30)29-9-2-3-10-29/h5-8,13-14H,2-4,9-12H2,1H3,(H2,23,24,25,26,27)
InChIKeyKEPZQQCBLQTQIG-UHFFFAOYSA-N
MW435.56 g/mol
LogP3.85
Rot. Bonds6

About [4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-pyrrolidin-1-ylmethanone

[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 16718602) has the molecular formula C22H25N7OS and a molecular weight of 435.56 g/mol. Its IUPAC name is [4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-pyrrolidin-1-ylmethanone
PubChem CID16718602
Molecular FormulaC22H25N7OS
Molecular Weight435.56 g/mol
Exact Mass435.18
IUPAC Name[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(C(=O)N4CCCC4)cc3)n2)n[nH]1
InChIInChI=1S/C22H25N7OS/c1-15-13-19(27-26-15)23-18-14-20(28-11-4-12-28)25-22(24-18)31-17-7-5-16(6-8-17)21(30)29-9-2-3-10-29/h5-8,13-14H,2-4,9-12H2,1H3,(H2,23,24,25,26,27)
InChIKeyKEPZQQCBLQTQIG-UHFFFAOYSA-N
XLogP3.85
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-pyrrolidin-1-ylmethanone (CID 16718602) is [4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-pyrrolidin-1-ylmethanone is Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(C(=O)N4CCCC4)cc3)n2)n[nH]1.
What is the InChIKey of [4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is KEPZQQCBLQTQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7OS/c1-15-13-19(27-26-15)23-18-14-20(28-11-4-12-28)25-22(24-18)31-17-7-5-16(6-8-17)21(30)29-9-2-3-10-29/h5-8,13-14H,2-4,9-12H2,1H3,(H2,23,24,25,26,27).
What are the key properties of [4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-pyrrolidin-1-ylmethanone?
[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 435.56 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 16718602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).