2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine

C25H30N8O — CID 156704686

IUPAC2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine
SMILESCCN1CCN(c2ccc(Nc3ncc(C)c(Nc4ccc5cn[nH]c5c4)n3)c(OC)c2)CC1
InChIInChI=1S/C25H30N8O/c1-4-32-9-11-33(12-10-32)20-7-8-21(23(14-20)34-3)29-25-26-15-17(2)24(30-25)28-19-6-5-18-16-27-31-22(18)13-19/h5-8,13-16H,4,9-12H2,1-3H3,(H,27,31)(H2,26,28,29,30)
InChIKeyVKTZTNPHNQXFTQ-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.30
Rot. Bonds7

About 2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine

2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine (PubChem CID 156704686) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine
PubChem CID156704686
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine
SMILESCCN1CCN(c2ccc(Nc3ncc(C)c(Nc4ccc5cn[nH]c5c4)n3)c(OC)c2)CC1
InChIInChI=1S/C25H30N8O/c1-4-32-9-11-33(12-10-32)20-7-8-21(23(14-20)34-3)29-25-26-15-17(2)24(30-25)28-19-6-5-18-16-27-31-22(18)13-19/h5-8,13-16H,4,9-12H2,1-3H3,(H,27,31)(H2,26,28,29,30)
InChIKeyVKTZTNPHNQXFTQ-UHFFFAOYSA-N
XLogP4.30
TPSA94.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylhexanamide
CID 135248396
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 67978331
4-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088861
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 160944810
4-ethyl-6-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylidene-1,4-benzoxazin-3-one
CID 89048546
tert-butyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]-1,4-diazepane-1-carboxylate
CID 67978324
4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(3-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 44816276
1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 141445239
N-[3-[[2-[2-methoxy-4-(4-pentylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 172846448
N-(1-ethylazepan-4-yl)-1H-indazol-6-amine
CID 65073550
1-[4-[4-[(4-imidazo[1,2-a]pyridin-3-yl-5-methylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol
CID 68606042
5-[[2-(1H-indazol-6-ylamino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660105

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine (CID 156704686) is 2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine is CCN1CCN(c2ccc(Nc3ncc(C)c(Nc4ccc5cn[nH]c5c4)n3)c(OC)c2)CC1.
What is the InChIKey of 2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine?
The InChIKey is VKTZTNPHNQXFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O/c1-4-32-9-11-33(12-10-32)20-7-8-21(23(14-20)34-3)29-25-26-15-17(2)24(30-25)28-19-6-5-18-16-27-31-22(18)13-19/h5-8,13-16H,4,9-12H2,1-3H3,(H,27,31)(H2,26,28,29,30).
What are the key properties of 2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine?
2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine has a molecular weight of 458.57 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 156704686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).