6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyrimidin-2-yl-1,2-oxazol-5-yl)azetidin-1-yl]pyrimidin-4-amine

C18H16ClN9O — CID 11852277

IUPAC6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyrimidin-2-yl-1,2-oxazol-5-yl)azetidin-1-yl]pyrimidin-4-amine
SMILESCc1cc(Nc2cc(Cl)nc(N3CC[C@H]3c3cc(-c4ncccn4)no3)n2)n[nH]1
InChIInChI=1S/C18H16ClN9O/c1-10-7-16(26-25-10)23-15-9-14(19)22-18(24-15)28-6-3-12(28)13-8-11(27-29-13)17-20-4-2-5-21-17/h2,4-5,7-9,12H,3,6H2,1H3,(H2,22,23,24,25,26)/t12-/m0/s1
InChIKeyRNFVQKQQPCUAMQ-LBPRGKRZSA-N
MW409.84 g/mol
LogP3.30
Rot. Bonds5

About 6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyrimidin-2-yl-1,2-oxazol-5-yl)azetidin-1-yl]pyrimidin-4-amine

6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyrimidin-2-yl-1,2-oxazol-5-yl)azetidin-1-yl]pyrimidin-4-amine (PubChem CID 11852277) has the molecular formula C18H16ClN9O and a molecular weight of 409.84 g/mol. Its IUPAC name is 6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyrimidin-2-yl-1,2-oxazol-5-yl)azetidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyrimidin-2-yl-1,2-oxazol-5-yl)azetidin-1-yl]pyrimidin-4-amine
PubChem CID11852277
Molecular FormulaC18H16ClN9O
Molecular Weight409.84 g/mol
Exact Mass409.12
IUPAC Name6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyrimidin-2-yl-1,2-oxazol-5-yl)azetidin-1-yl]pyrimidin-4-amine
SMILESCc1cc(Nc2cc(Cl)nc(N3CC[C@H]3c3cc(-c4ncccn4)no3)n2)n[nH]1
InChIInChI=1S/C18H16ClN9O/c1-10-7-16(26-25-10)23-15-9-14(19)22-18(24-15)28-6-3-12(28)13-8-11(27-29-13)17-20-4-2-5-21-17/h2,4-5,7-9,12H,3,6H2,1H3,(H2,22,23,24,25,26)/t12-/m0/s1
InChIKeyRNFVQKQQPCUAMQ-LBPRGKRZSA-N
XLogP3.30
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.84
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyrimidin-2-yl-1,2-oxazol-5-yl)azetidin-1-yl]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyrimidin-2-yl-1,2-oxazol-5-yl)azetidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyrimidin-2-yl-1,2-oxazol-5-yl)azetidin-1-yl]pyrimidin-4-amine (CID 11852277) is 6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyrimidin-2-yl-1,2-oxazol-5-yl)azetidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyrimidin-2-yl-1,2-oxazol-5-yl)azetidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyrimidin-2-yl-1,2-oxazol-5-yl)azetidin-1-yl]pyrimidin-4-amine is Cc1cc(Nc2cc(Cl)nc(N3CC[C@H]3c3cc(-c4ncccn4)no3)n2)n[nH]1.
What is the InChIKey of 6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyrimidin-2-yl-1,2-oxazol-5-yl)azetidin-1-yl]pyrimidin-4-amine?
The InChIKey is RNFVQKQQPCUAMQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16ClN9O/c1-10-7-16(26-25-10)23-15-9-14(19)22-18(24-15)28-6-3-12(28)13-8-11(27-29-13)17-20-4-2-5-21-17/h2,4-5,7-9,12H,3,6H2,1H3,(H2,22,23,24,25,26)/t12-/m0/s1.
What are the key properties of 6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyrimidin-2-yl-1,2-oxazol-5-yl)azetidin-1-yl]pyrimidin-4-amine?
6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyrimidin-2-yl-1,2-oxazol-5-yl)azetidin-1-yl]pyrimidin-4-amine has a molecular weight of 409.84 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyrimidin-2-yl-1,2-oxazol-5-yl)azetidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 11852277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).