2-[(2S)-2-[3-(3-ethylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-6-methoxy-N-(3-methylphenyl)-N-(1H-pyrazol-5-yl)pyrimidin-4-amine

C28H29N9O2 — CID 69040424

IUPAC2-[(2S)-2-[3-(3-ethylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-6-methoxy-N-(3-methylphenyl)-N-(1H-pyrazol-5-yl)pyrimidin-4-amine
SMILESCCc1nccnc1-c1cc([C@@H]2CCCN2c2nc(OC)cc(N(c3cccc(C)c3)c3ccn[nH]3)n2)on1
InChIInChI=1S/C28H29N9O2/c1-4-20-27(30-13-12-29-20)21-16-23(39-35-21)22-9-6-14-36(22)28-32-25(17-26(33-28)38-3)37(24-10-11-31-34-24)19-8-5-7-18(2)15-19/h5,7-8,10-13,15-17,22H,4,6,9,14H2,1-3H3,(H,31,34)/t22-/m0/s1
InChIKeyNZCJDIMWAREGMS-QFIPXVFZSA-N
MW523.60 g/mol
LogP5.34
Rot. Bonds8

About 2-[(2S)-2-[3-(3-ethylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-6-methoxy-N-(3-methylphenyl)-N-(1H-pyrazol-5-yl)pyrimidin-4-amine

2-[(2S)-2-[3-(3-ethylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-6-methoxy-N-(3-methylphenyl)-N-(1H-pyrazol-5-yl)pyrimidin-4-amine (PubChem CID 69040424) has the molecular formula C28H29N9O2 and a molecular weight of 523.60 g/mol. Its IUPAC name is 2-[(2S)-2-[3-(3-ethylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-6-methoxy-N-(3-methylphenyl)-N-(1H-pyrazol-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2S)-2-[3-(3-ethylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-6-methoxy-N-(3-methylphenyl)-N-(1H-pyrazol-5-yl)pyrimidin-4-amine
PubChem CID69040424
Molecular FormulaC28H29N9O2
Molecular Weight523.60 g/mol
Exact Mass523.24
IUPAC Name2-[(2S)-2-[3-(3-ethylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-6-methoxy-N-(3-methylphenyl)-N-(1H-pyrazol-5-yl)pyrimidin-4-amine
SMILESCCc1nccnc1-c1cc([C@@H]2CCCN2c2nc(OC)cc(N(c3cccc(C)c3)c3ccn[nH]3)n2)on1
InChIInChI=1S/C28H29N9O2/c1-4-20-27(30-13-12-29-20)21-16-23(39-35-21)22-9-6-14-36(22)28-32-25(17-26(33-28)38-3)37(24-10-11-31-34-24)19-8-5-7-18(2)15-19/h5,7-8,10-13,15-17,22H,4,6,9,14H2,1-3H3,(H,31,34)/t22-/m0/s1
InChIKeyNZCJDIMWAREGMS-QFIPXVFZSA-N
XLogP5.34
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[(2S)-2-[3-(3-ethylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-6-methoxy-N-(3-methylphenyl)-N-(1H-pyrazol-5-yl)pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[3-(3-ethylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-6-methoxy-N-(3-methylphenyl)-N-(1H-pyrazol-5-yl)pyrimidin-4-amine?
The IUPAC name of 2-[(2S)-2-[3-(3-ethylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-6-methoxy-N-(3-methylphenyl)-N-(1H-pyrazol-5-yl)pyrimidin-4-amine (CID 69040424) is 2-[(2S)-2-[3-(3-ethylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-6-methoxy-N-(3-methylphenyl)-N-(1H-pyrazol-5-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[(2S)-2-[3-(3-ethylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-6-methoxy-N-(3-methylphenyl)-N-(1H-pyrazol-5-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[(2S)-2-[3-(3-ethylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-6-methoxy-N-(3-methylphenyl)-N-(1H-pyrazol-5-yl)pyrimidin-4-amine is CCc1nccnc1-c1cc([C@@H]2CCCN2c2nc(OC)cc(N(c3cccc(C)c3)c3ccn[nH]3)n2)on1.
What is the InChIKey of 2-[(2S)-2-[3-(3-ethylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-6-methoxy-N-(3-methylphenyl)-N-(1H-pyrazol-5-yl)pyrimidin-4-amine?
The InChIKey is NZCJDIMWAREGMS-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29N9O2/c1-4-20-27(30-13-12-29-20)21-16-23(39-35-21)22-9-6-14-36(22)28-32-25(17-26(33-28)38-3)37(24-10-11-31-34-24)19-8-5-7-18(2)15-19/h5,7-8,10-13,15-17,22H,4,6,9,14H2,1-3H3,(H,31,34)/t22-/m0/s1.
What are the key properties of 2-[(2S)-2-[3-(3-ethylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-6-methoxy-N-(3-methylphenyl)-N-(1H-pyrazol-5-yl)pyrimidin-4-amine?
2-[(2S)-2-[3-(3-ethylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-6-methoxy-N-(3-methylphenyl)-N-(1H-pyrazol-5-yl)pyrimidin-4-amine has a molecular weight of 523.60 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[3-(3-ethylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-6-methoxy-N-(3-methylphenyl)-N-(1H-pyrazol-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 69040424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).