(2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide

C25H30FN9O — CID 126715384

IUPAC(2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
SMILESCc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1
InChIInChI=1S/C25H30FN9O/c1-15-21(14-34(4)32-15)30-25-28-13-19(26)22(31-25)18-12-27-23-17(18)6-5-7-20(23)29-24(36)16(2)35-10-8-33(3)9-11-35/h5-7,12-14,16,27H,8-11H2,1-4H3,(H,29,36)(H,28,30,31)/t16-/m1/s1
InChIKeyCFVIJZVXRQLUEX-MRXNPFEDSA-N
MW491.58 g/mol
LogP3.12
Rot. Bonds6

About (2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide

(2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide (PubChem CID 126715384) has the molecular formula C25H30FN9O and a molecular weight of 491.58 g/mol. Its IUPAC name is (2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
PubChem CID126715384
Molecular FormulaC25H30FN9O
Molecular Weight491.58 g/mol
Exact Mass491.26
IUPAC Name(2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
SMILESCc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1
InChIInChI=1S/C25H30FN9O/c1-15-21(14-34(4)32-15)30-25-28-13-19(26)22(31-25)18-12-27-23-17(18)6-5-7-20(23)29-24(36)16(2)35-10-8-33(3)9-11-35/h5-7,12-14,16,27H,8-11H2,1-4H3,(H,29,36)(H,28,30,31)/t16-/m1/s1
InChIKeyCFVIJZVXRQLUEX-MRXNPFEDSA-N
XLogP3.12
TPSA107.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of (2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide (CID 126715384) is (2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for (2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide is Cc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1.
What is the InChIKey of (2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is CFVIJZVXRQLUEX-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H30FN9O/c1-15-21(14-34(4)32-15)30-25-28-13-19(26)22(31-25)18-12-27-23-17(18)6-5-7-20(23)29-24(36)16(2)35-10-8-33(3)9-11-35/h5-7,12-14,16,27H,8-11H2,1-4H3,(H,29,36)(H,28,30,31)/t16-/m1/s1.
What are the key properties of (2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
(2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 491.58 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 126715384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).