2-fluoro-N-[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide

C19H26FN3O2 — CID 146409045

IUPAC2-fluoro-N-[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCc1cc(F)nc2c(C(=O)N[C@H]3CCCC(C(C)CCO)C3)ccn12
InChIInChI=1S/C19H26FN3O2/c1-12(7-9-24)14-4-3-5-15(11-14)21-19(25)16-6-8-23-13(2)10-17(20)22-18(16)23/h6,8,10,12,14-15,24H,3-5,7,9,11H2,1-2H3,(H,21,25)/t12?,14?,15-/m0/s1
InChIKeyDHQWUISUSPPCOE-ZALBZXLWSA-N
MW347.43 g/mol
LogP3.09
Rot. Bonds5

About 2-fluoro-N-[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide

2-fluoro-N-[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide (PubChem CID 146409045) has the molecular formula C19H26FN3O2 and a molecular weight of 347.43 g/mol. Its IUPAC name is 2-fluoro-N-[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide
PubChem CID146409045
Molecular FormulaC19H26FN3O2
Molecular Weight347.43 g/mol
Exact Mass347.20
IUPAC Name2-fluoro-N-[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCc1cc(F)nc2c(C(=O)N[C@H]3CCCC(C(C)CCO)C3)ccn12
InChIInChI=1S/C19H26FN3O2/c1-12(7-9-24)14-4-3-5-15(11-14)21-19(25)16-6-8-23-13(2)10-17(20)22-18(16)23/h6,8,10,12,14-15,24H,3-5,7,9,11H2,1-2H3,(H,21,25)/t12?,14?,15-/m0/s1
InChIKeyDHQWUISUSPPCOE-ZALBZXLWSA-N
XLogP3.09
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The IUPAC name of 2-fluoro-N-[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide (CID 146409045) is 2-fluoro-N-[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide.
What is the SMILES notation for 2-fluoro-N-[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The canonical SMILES for 2-fluoro-N-[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide is Cc1cc(F)nc2c(C(=O)N[C@H]3CCCC(C(C)CCO)C3)ccn12.
What is the InChIKey of 2-fluoro-N-[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The InChIKey is DHQWUISUSPPCOE-ZALBZXLWSA-N. The full InChI is InChI=1S/C19H26FN3O2/c1-12(7-9-24)14-4-3-5-15(11-14)21-19(25)16-6-8-23-13(2)10-17(20)22-18(16)23/h6,8,10,12,14-15,24H,3-5,7,9,11H2,1-2H3,(H,21,25)/t12?,14?,15-/m0/s1.
What are the key properties of 2-fluoro-N-[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
2-fluoro-N-[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide has a molecular weight of 347.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 146409045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).