N-[10-methyl-5-(4-methylpiperazin-1-yl)-17-(1-methylpyrazol-4-yl)-19,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaen-9-yl]prop-2-enamide

C32H31N7O — CID 159200944

IUPACN-[10-methyl-5-(4-methylpiperazin-1-yl)-17-(1-methylpyrazol-4-yl)-19,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaen-9-yl]prop-2-enamide
SMILESC=CC(=O)Nc1c(C)ccc2c1c1cc(N3CCN(C)CC3)ccc1c1[nH]c3ncc(-c4cnn(C)c4)cc3c21
InChIInChI=1S/C32H31N7O/c1-5-27(40)35-30-19(2)6-8-24-28(30)25-15-22(39-12-10-37(3)11-13-39)7-9-23(25)31-29(24)26-14-20(16-33-32(26)36-31)21-17-34-38(4)18-21/h5-9,14-18H,1,10-13H2,2-4H3,(H,33,36)(H,35,40)
InChIKeyKPGYOJFHFNKTLC-UHFFFAOYSA-N
MW529.65 g/mol
LogP5.61
Rot. Bonds4

About N-[10-methyl-5-(4-methylpiperazin-1-yl)-17-(1-methylpyrazol-4-yl)-19,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaen-9-yl]prop-2-enamide

N-[10-methyl-5-(4-methylpiperazin-1-yl)-17-(1-methylpyrazol-4-yl)-19,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaen-9-yl]prop-2-enamide (PubChem CID 159200944) has the molecular formula C32H31N7O and a molecular weight of 529.65 g/mol. Its IUPAC name is N-[10-methyl-5-(4-methylpiperazin-1-yl)-17-(1-methylpyrazol-4-yl)-19,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaen-9-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[10-methyl-5-(4-methylpiperazin-1-yl)-17-(1-methylpyrazol-4-yl)-19,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaen-9-yl]prop-2-enamide
PubChem CID159200944
Molecular FormulaC32H31N7O
Molecular Weight529.65 g/mol
Exact Mass529.26
IUPAC NameN-[10-methyl-5-(4-methylpiperazin-1-yl)-17-(1-methylpyrazol-4-yl)-19,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaen-9-yl]prop-2-enamide
SMILESC=CC(=O)Nc1c(C)ccc2c1c1cc(N3CCN(C)CC3)ccc1c1[nH]c3ncc(-c4cnn(C)c4)cc3c21
InChIInChI=1S/C32H31N7O/c1-5-27(40)35-30-19(2)6-8-24-28(30)25-15-22(39-12-10-37(3)11-13-39)7-9-23(25)31-29(24)26-14-20(16-33-32(26)36-31)21-17-34-38(4)18-21/h5-9,14-18H,1,10-13H2,2-4H3,(H,33,36)(H,35,40)
InChIKeyKPGYOJFHFNKTLC-UHFFFAOYSA-N
XLogP5.61
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[3-[5-(1,5-dimethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide
CID 156759646
N-[5-[5-(1-ethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide
CID 156759665
6-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 44594394
12-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 44594539
N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410466
N-[5-[5-(1-cyclopropylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 156759699
2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146401483
N-[5-[2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 156759755
N-[3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410514
N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;molecular hydrogen
CID 156833860
N-[2-methyl-5-[2-(1-methylpyrazol-4-yl)-5-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide;molecular hydrogen
CID 156833677
N-[3-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide
CID 122421655

Frequently Asked Questions

What is the IUPAC name of N-[10-methyl-5-(4-methylpiperazin-1-yl)-17-(1-methylpyrazol-4-yl)-19,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaen-9-yl]prop-2-enamide?
The IUPAC name of N-[10-methyl-5-(4-methylpiperazin-1-yl)-17-(1-methylpyrazol-4-yl)-19,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaen-9-yl]prop-2-enamide (CID 159200944) is N-[10-methyl-5-(4-methylpiperazin-1-yl)-17-(1-methylpyrazol-4-yl)-19,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaen-9-yl]prop-2-enamide.
What is the SMILES notation for N-[10-methyl-5-(4-methylpiperazin-1-yl)-17-(1-methylpyrazol-4-yl)-19,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaen-9-yl]prop-2-enamide?
The canonical SMILES for N-[10-methyl-5-(4-methylpiperazin-1-yl)-17-(1-methylpyrazol-4-yl)-19,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaen-9-yl]prop-2-enamide is C=CC(=O)Nc1c(C)ccc2c1c1cc(N3CCN(C)CC3)ccc1c1[nH]c3ncc(-c4cnn(C)c4)cc3c21.
What is the InChIKey of N-[10-methyl-5-(4-methylpiperazin-1-yl)-17-(1-methylpyrazol-4-yl)-19,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaen-9-yl]prop-2-enamide?
The InChIKey is KPGYOJFHFNKTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O/c1-5-27(40)35-30-19(2)6-8-24-28(30)25-15-22(39-12-10-37(3)11-13-39)7-9-23(25)31-29(24)26-14-20(16-33-32(26)36-31)21-17-34-38(4)18-21/h5-9,14-18H,1,10-13H2,2-4H3,(H,33,36)(H,35,40).
What are the key properties of N-[10-methyl-5-(4-methylpiperazin-1-yl)-17-(1-methylpyrazol-4-yl)-19,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaen-9-yl]prop-2-enamide?
N-[10-methyl-5-(4-methylpiperazin-1-yl)-17-(1-methylpyrazol-4-yl)-19,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaen-9-yl]prop-2-enamide has a molecular weight of 529.65 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[10-methyl-5-(4-methylpiperazin-1-yl)-17-(1-methylpyrazol-4-yl)-19,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaen-9-yl]prop-2-enamide is sourced from PubChem (CID 159200944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).