8-methyl-9-[6-[(1E,3E)-4-methyl-1-(methylamino)hexa-1,3-dien-2-yl]-3-pyridinyl]-N-(1-methylpyrazol-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine

C27H31N9 — CID 121257661

IUPAC8-methyl-9-[6-[(1E,3E)-4-methyl-1-(methylamino)hexa-1,3-dien-2-yl]-3-pyridinyl]-N-(1-methylpyrazol-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
SMILESCC/C(C)=C/C(=C\NC)c1ccc(-c2c3c(nn2C)CCc2cnc(Nc4cnn(C)c4)nc2-3)cn1
InChIInChI=1S/C27H31N9/c1-6-17(2)11-20(12-28-3)22-9-8-19(14-29-22)26-24-23(34-36(26)5)10-7-18-13-30-27(33-25(18)24)32-21-15-31-35(4)16-21/h8-9,11-16,28H,6-7,10H2,1-5H3,(H,30,32,33)/b17-11+,20-12+
InChIKeyCTRPTWZWOZWEAB-WYRLOYKNSA-N
MW481.61 g/mol
LogP4.43
Rot. Bonds7

About 8-methyl-9-[6-[(1E,3E)-4-methyl-1-(methylamino)hexa-1,3-dien-2-yl]-3-pyridinyl]-N-(1-methylpyrazol-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine

8-methyl-9-[6-[(1E,3E)-4-methyl-1-(methylamino)hexa-1,3-dien-2-yl]-3-pyridinyl]-N-(1-methylpyrazol-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (PubChem CID 121257661) has the molecular formula C27H31N9 and a molecular weight of 481.61 g/mol. Its IUPAC name is 8-methyl-9-[6-[(1E,3E)-4-methyl-1-(methylamino)hexa-1,3-dien-2-yl]-3-pyridinyl]-N-(1-methylpyrazol-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.

Molecular Properties

Compound Name8-methyl-9-[6-[(1E,3E)-4-methyl-1-(methylamino)hexa-1,3-dien-2-yl]-3-pyridinyl]-N-(1-methylpyrazol-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
PubChem CID121257661
Molecular FormulaC27H31N9
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC Name8-methyl-9-[6-[(1E,3E)-4-methyl-1-(methylamino)hexa-1,3-dien-2-yl]-3-pyridinyl]-N-(1-methylpyrazol-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
SMILESCC/C(C)=C/C(=C\NC)c1ccc(-c2c3c(nn2C)CCc2cnc(Nc4cnn(C)c4)nc2-3)cn1
InChIInChI=1S/C27H31N9/c1-6-17(2)11-20(12-28-3)22-9-8-19(14-29-22)26-24-23(34-36(26)5)10-7-18-13-30-27(33-25(18)24)32-21-15-31-35(4)16-21/h8-9,11-16,28H,6-7,10H2,1-5H3,(H,30,32,33)/b17-11+,20-12+
InChIKeyCTRPTWZWOZWEAB-WYRLOYKNSA-N
XLogP4.43
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[[9-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 123439845
1-[4-[4-[[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 56602672
2-[4-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-3-(propan-2-ylamino)prop-2-enenitrile
CID 163700503
(2Z,4E)-3-[4-[2-[(1-ethylpyrazol-3-yl)amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-4,5-dimethylhepta-2,4-dien-2-ol
CID 137054201
4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenol
CID 155203647
3-methoxy-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-(2-methylpropylimino)hex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzoic acid
CID 123290324
8-(4-acetylanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 46886959
N-[(2S)-butan-2-yl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 69093738
4-(4-ethoxy-3-methylphenyl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 164844612
N-[(1S)-1-cyanopropyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 147857430
N-(1-cyanopropyl)-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 165161648
2-[[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline
CID 147698554

Frequently Asked Questions

What is the IUPAC name of 8-methyl-9-[6-[(1E,3E)-4-methyl-1-(methylamino)hexa-1,3-dien-2-yl]-3-pyridinyl]-N-(1-methylpyrazol-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?
The IUPAC name of 8-methyl-9-[6-[(1E,3E)-4-methyl-1-(methylamino)hexa-1,3-dien-2-yl]-3-pyridinyl]-N-(1-methylpyrazol-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (CID 121257661) is 8-methyl-9-[6-[(1E,3E)-4-methyl-1-(methylamino)hexa-1,3-dien-2-yl]-3-pyridinyl]-N-(1-methylpyrazol-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.
What is the SMILES notation for 8-methyl-9-[6-[(1E,3E)-4-methyl-1-(methylamino)hexa-1,3-dien-2-yl]-3-pyridinyl]-N-(1-methylpyrazol-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?
The canonical SMILES for 8-methyl-9-[6-[(1E,3E)-4-methyl-1-(methylamino)hexa-1,3-dien-2-yl]-3-pyridinyl]-N-(1-methylpyrazol-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is CC/C(C)=C/C(=C\NC)c1ccc(-c2c3c(nn2C)CCc2cnc(Nc4cnn(C)c4)nc2-3)cn1.
What is the InChIKey of 8-methyl-9-[6-[(1E,3E)-4-methyl-1-(methylamino)hexa-1,3-dien-2-yl]-3-pyridinyl]-N-(1-methylpyrazol-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?
The InChIKey is CTRPTWZWOZWEAB-WYRLOYKNSA-N. The full InChI is InChI=1S/C27H31N9/c1-6-17(2)11-20(12-28-3)22-9-8-19(14-29-22)26-24-23(34-36(26)5)10-7-18-13-30-27(33-25(18)24)32-21-15-31-35(4)16-21/h8-9,11-16,28H,6-7,10H2,1-5H3,(H,30,32,33)/b17-11+,20-12+.
What are the key properties of 8-methyl-9-[6-[(1E,3E)-4-methyl-1-(methylamino)hexa-1,3-dien-2-yl]-3-pyridinyl]-N-(1-methylpyrazol-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?
8-methyl-9-[6-[(1E,3E)-4-methyl-1-(methylamino)hexa-1,3-dien-2-yl]-3-pyridinyl]-N-(1-methylpyrazol-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine has a molecular weight of 481.61 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-9-[6-[(1E,3E)-4-methyl-1-(methylamino)hexa-1,3-dien-2-yl]-3-pyridinyl]-N-(1-methylpyrazol-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is sourced from PubChem (CID 121257661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).