[4-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone

C22H25N7O2 — CID 168859302

IUPAC[4-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1cc(C(=O)N2CCCC2)ccc1Nc1cc(Nc2cc(C)nc(C)n2)ncn1
InChIInChI=1S/C22H25N7O2/c1-14-10-21(26-15(2)25-14)28-20-12-19(23-13-24-20)27-17-7-6-16(11-18(17)31-3)22(30)29-8-4-5-9-29/h6-7,10-13H,4-5,8-9H2,1-3H3,(H2,23,24,25,26,27,28)
InChIKeyUNIXZWVVNXPGGA-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.62
Rot. Bonds6

About [4-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone

[4-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 168859302) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is [4-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone
PubChem CID168859302
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name[4-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1cc(C(=O)N2CCCC2)ccc1Nc1cc(Nc2cc(C)nc(C)n2)ncn1
InChIInChI=1S/C22H25N7O2/c1-14-10-21(26-15(2)25-14)28-20-12-19(23-13-24-20)27-17-7-6-16(11-18(17)31-3)22(30)29-8-4-5-9-29/h6-7,10-13H,4-5,8-9H2,1-3H3,(H2,23,24,25,26,27,28)
InChIKeyUNIXZWVVNXPGGA-UHFFFAOYSA-N
XLogP3.62
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]methanone
CID 109176055
[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]-piperidin-1-ylmethanone
CID 109166204
azepan-1-yl-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]methanone
CID 109162064
(4-iodo-3-methoxyphenyl)-pyrrolidin-1-ylmethanone
CID 155908718
N-[7-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134455289
[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[3-methoxy-4-[(6-methylpyrazin-2-yl)amino]phenyl]methanone
CID 70925189
(3,4-dimethoxyphenyl)-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748559
N-[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]azocane-1-carboxamide
CID 71935966
[4-[[5-(1H-indol-2-yl)-3-pyridinyl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 71126111
(3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748322
[6-(2,4-dimethylanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341708
[2-(2-methoxy-5-methylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250025

Frequently Asked Questions

What is the IUPAC name of [4-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone (CID 168859302) is [4-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone is COc1cc(C(=O)N2CCCC2)ccc1Nc1cc(Nc2cc(C)nc(C)n2)ncn1.
What is the InChIKey of [4-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is UNIXZWVVNXPGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-14-10-21(26-15(2)25-14)28-20-12-19(23-13-24-20)27-17-7-6-16(11-18(17)31-3)22(30)29-8-4-5-9-29/h6-7,10-13H,4-5,8-9H2,1-3H3,(H2,23,24,25,26,27,28).
What are the key properties of [4-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone?
[4-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 419.49 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 168859302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).