2-methylpropyl N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxyphenyl]carbamate

C29H35N7O3 — CID 46891185

IUPAC2-methylpropyl N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxyphenyl]carbamate
SMILESCOc1cc(-c2cnc3c(-c4cccc(N5CCN(C)CC5)c4)cnn3c2N)ccc1NC(=O)OCC(C)C
InChIInChI=1S/C29H35N7O3/c1-19(2)18-39-29(37)33-25-9-8-21(15-26(25)38-4)23-16-31-28-24(17-32-36(28)27(23)30)20-6-5-7-22(14-20)35-12-10-34(3)11-13-35/h5-9,14-17,19H,10-13,18,30H2,1-4H3,(H,33,37)
InChIKeyRZZRUWWETOHEPU-UHFFFAOYSA-N
MW529.65 g/mol
LogP4.61
Rot. Bonds7

About 2-methylpropyl N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxyphenyl]carbamate

2-methylpropyl N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxyphenyl]carbamate (PubChem CID 46891185) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is 2-methylpropyl N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxyphenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxyphenyl]carbamate
PubChem CID46891185
Molecular FormulaC29H35N7O3
Molecular Weight529.65 g/mol
Exact Mass529.28
IUPAC Name2-methylpropyl N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxyphenyl]carbamate
SMILESCOc1cc(-c2cnc3c(-c4cccc(N5CCN(C)CC5)c4)cnn3c2N)ccc1NC(=O)OCC(C)C
InChIInChI=1S/C29H35N7O3/c1-19(2)18-39-29(37)33-25-9-8-21(15-26(25)38-4)23-16-31-28-24(17-32-36(28)27(23)30)20-6-5-7-22(14-20)35-12-10-34(3)11-13-35/h5-9,14-17,19H,10-13,18,30H2,1-4H3,(H,33,37)
InChIKeyRZZRUWWETOHEPU-UHFFFAOYSA-N
XLogP4.61
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxyphenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxyphenyl]carbamate (CID 46891185) is 2-methylpropyl N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxyphenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxyphenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxyphenyl]carbamate is COc1cc(-c2cnc3c(-c4cccc(N5CCN(C)CC5)c4)cnn3c2N)ccc1NC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxyphenyl]carbamate?
The InChIKey is RZZRUWWETOHEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-19(2)18-39-29(37)33-25-9-8-21(15-26(25)38-4)23-16-31-28-24(17-32-36(28)27(23)30)20-6-5-7-22(14-20)35-12-10-34(3)11-13-35/h5-9,14-17,19H,10-13,18,30H2,1-4H3,(H,33,37).
What are the key properties of 2-methylpropyl N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxyphenyl]carbamate?
2-methylpropyl N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxyphenyl]carbamate has a molecular weight of 529.65 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxyphenyl]carbamate is sourced from PubChem (CID 46891185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).