(2,5-dimethyl-1H-pyrrol-3-yl)-[4-[5-(3-methyl-1,2-oxazol-5-yl)-2-(propan-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone

C23H30N6O2 — CID 95799720

IUPAC(2,5-dimethyl-1H-pyrrol-3-yl)-[4-[5-(3-methyl-1,2-oxazol-5-yl)-2-(propan-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCc1cc(-c2cnc(NC(C)C)nc2C2CCN(C(=O)c3cc(C)[nH]c3C)CC2)on1
InChIInChI=1S/C23H30N6O2/c1-13(2)25-23-24-12-19(20-11-15(4)28-31-20)21(27-23)17-6-8-29(9-7-17)22(30)18-10-14(3)26-16(18)5/h10-13,17,26H,6-9H2,1-5H3,(H,24,25,27)
InChIKeyLDQVXRLDPFNEAX-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.23
Rot. Bonds5

About (2,5-dimethyl-1H-pyrrol-3-yl)-[4-[5-(3-methyl-1,2-oxazol-5-yl)-2-(propan-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone

(2,5-dimethyl-1H-pyrrol-3-yl)-[4-[5-(3-methyl-1,2-oxazol-5-yl)-2-(propan-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 95799720) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is (2,5-dimethyl-1H-pyrrol-3-yl)-[4-[5-(3-methyl-1,2-oxazol-5-yl)-2-(propan-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethyl-1H-pyrrol-3-yl)-[4-[5-(3-methyl-1,2-oxazol-5-yl)-2-(propan-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID95799720
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name(2,5-dimethyl-1H-pyrrol-3-yl)-[4-[5-(3-methyl-1,2-oxazol-5-yl)-2-(propan-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCc1cc(-c2cnc(NC(C)C)nc2C2CCN(C(=O)c3cc(C)[nH]c3C)CC2)on1
InChIInChI=1S/C23H30N6O2/c1-13(2)25-23-24-12-19(20-11-15(4)28-31-20)21(27-23)17-6-8-29(9-7-17)22(30)18-10-14(3)26-16(18)5/h10-13,17,26H,6-9H2,1-5H3,(H,24,25,27)
InChIKeyLDQVXRLDPFNEAX-UHFFFAOYSA-N
XLogP4.23
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[5-(3-methyl-1,2-oxazol-5-yl)-2-(propan-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 122186922
[4-[2-(cyclopropylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 46962305
[4-[5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 46952682
4-cyclopropyl-N-[(2S)-1-methoxypropan-2-yl]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine
CID 95857500
[4-[5-(3-methyl-1,2-oxazol-5-yl)-2-piperidin-1-ylpyrimidin-4-yl]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 92554578
furan-2-yl-[4-[5-(3-methyl-1,2-oxazol-5-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 46952660
1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 16670129
1-[4-[2-(cyclopropylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
CID 46962225
butyl 4-[2-cyclopropyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidine-1-carboxylate
CID 175805439
(1-ethyl-5-methylpyrazol-4-yl)-[4-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 46958851
5-[4-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-2-piperidin-1-ylpyrimidin-5-yl]-3-methyl-1,2-oxazole
CID 95803023
[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
CID 46954195

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-1H-pyrrol-3-yl)-[4-[5-(3-methyl-1,2-oxazol-5-yl)-2-(propan-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,5-dimethyl-1H-pyrrol-3-yl)-[4-[5-(3-methyl-1,2-oxazol-5-yl)-2-(propan-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone (CID 95799720) is (2,5-dimethyl-1H-pyrrol-3-yl)-[4-[5-(3-methyl-1,2-oxazol-5-yl)-2-(propan-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethyl-1H-pyrrol-3-yl)-[4-[5-(3-methyl-1,2-oxazol-5-yl)-2-(propan-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,5-dimethyl-1H-pyrrol-3-yl)-[4-[5-(3-methyl-1,2-oxazol-5-yl)-2-(propan-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone is Cc1cc(-c2cnc(NC(C)C)nc2C2CCN(C(=O)c3cc(C)[nH]c3C)CC2)on1.
What is the InChIKey of (2,5-dimethyl-1H-pyrrol-3-yl)-[4-[5-(3-methyl-1,2-oxazol-5-yl)-2-(propan-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is LDQVXRLDPFNEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-13(2)25-23-24-12-19(20-11-15(4)28-31-20)21(27-23)17-6-8-29(9-7-17)22(30)18-10-14(3)26-16(18)5/h10-13,17,26H,6-9H2,1-5H3,(H,24,25,27).
What are the key properties of (2,5-dimethyl-1H-pyrrol-3-yl)-[4-[5-(3-methyl-1,2-oxazol-5-yl)-2-(propan-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone?
(2,5-dimethyl-1H-pyrrol-3-yl)-[4-[5-(3-methyl-1,2-oxazol-5-yl)-2-(propan-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 422.53 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-1H-pyrrol-3-yl)-[4-[5-(3-methyl-1,2-oxazol-5-yl)-2-(propan-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 95799720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).