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

C26H32FN9O2 — CID 126715454

IUPAC(2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
SMILESCOC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cn(C)nc4C)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C26H32FN9O2/c1-16-21(14-35(3)33-16)31-26-29-13-19(27)23(32-26)18-12-28-24-17(18)6-5-7-20(24)30-25(37)22(15-38-4)36-10-8-34(2)9-11-36/h5-7,12-14,22,28H,8-11,15H2,1-4H3,(H,30,37)(H,29,31,32)/t22-/m1/s1
InChIKeyKRLOGMJQWZWUCD-JOCHJYFZSA-N
MW521.60 g/mol
LogP2.75
Rot. Bonds8

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

(2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide (PubChem CID 126715454) has the molecular formula C26H32FN9O2 and a molecular weight of 521.60 g/mol. Its IUPAC name is (2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-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]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
PubChem CID126715454
Molecular FormulaC26H32FN9O2
Molecular Weight521.60 g/mol
Exact Mass521.27
IUPAC Name(2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
SMILESCOC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cn(C)nc4C)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C26H32FN9O2/c1-16-21(14-35(3)33-16)31-26-29-13-19(27)23(32-26)18-12-28-24-17(18)6-5-7-20(24)30-25(37)22(15-38-4)36-10-8-34(2)9-11-36/h5-7,12-14,22,28H,8-11,15H2,1-4H3,(H,30,37)(H,29,31,32)/t22-/m1/s1
InChIKeyKRLOGMJQWZWUCD-JOCHJYFZSA-N
XLogP2.75
TPSA116.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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]-3-methoxy-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]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide (CID 126715454) is (2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-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]-3-methoxy-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]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide is COC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cn(C)nc4C)ncc3F)c[nH]c12)N1CCN(C)CC1.
What is the InChIKey of (2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is KRLOGMJQWZWUCD-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H32FN9O2/c1-16-21(14-35(3)33-16)31-26-29-13-19(27)23(32-26)18-12-28-24-17(18)6-5-7-20(24)30-25(37)22(15-38-4)36-10-8-34(2)9-11-36/h5-7,12-14,22,28H,8-11,15H2,1-4H3,(H,30,37)(H,29,31,32)/t22-/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]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
(2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 521.60 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 126715454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).