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

C30H37N7O3 — CID 24856408

IUPAC2-methylpropyl N-[4-[7-amino-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate
SMILESCOCCN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)OCC(C)C)cc5)cnc34)cc2)CC1
InChIInChI=1S/C30H37N7O3/c1-21(2)20-40-30(38)34-24-8-4-22(5-9-24)26-18-32-29-27(19-33-37(29)28(26)31)23-6-10-25(11-7-23)36-14-12-35(13-15-36)16-17-39-3/h4-11,18-19,21H,12-17,20,31H2,1-3H3,(H,34,38)
InChIKeyYXLKDESGHOQYDJ-UHFFFAOYSA-N
MW543.67 g/mol
LogP4.62
Rot. Bonds9

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

2-methylpropyl N-[4-[7-amino-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate (PubChem CID 24856408) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is 2-methylpropyl N-[4-[7-amino-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[4-[7-amino-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate
PubChem CID24856408
Molecular FormulaC30H37N7O3
Molecular Weight543.67 g/mol
Exact Mass543.30
IUPAC Name2-methylpropyl N-[4-[7-amino-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate
SMILESCOCCN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)OCC(C)C)cc5)cnc34)cc2)CC1
InChIInChI=1S/C30H37N7O3/c1-21(2)20-40-30(38)34-24-8-4-22(5-9-24)26-18-32-29-27(19-33-37(29)28(26)31)23-6-10-25(11-7-23)36-14-12-35(13-15-36)16-17-39-3/h4-11,18-19,21H,12-17,20,31H2,1-3H3,(H,34,38)
InChIKeyYXLKDESGHOQYDJ-UHFFFAOYSA-N
XLogP4.62
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 54.62
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-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[4-[7-amino-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate (CID 24856408) is 2-methylpropyl N-[4-[7-amino-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[4-[7-amino-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[4-[7-amino-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate is COCCN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)OCC(C)C)cc5)cnc34)cc2)CC1.
What is the InChIKey of 2-methylpropyl N-[4-[7-amino-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate?
The InChIKey is YXLKDESGHOQYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3/c1-21(2)20-40-30(38)34-24-8-4-22(5-9-24)26-18-32-29-27(19-33-37(29)28(26)31)23-6-10-25(11-7-23)36-14-12-35(13-15-36)16-17-39-3/h4-11,18-19,21H,12-17,20,31H2,1-3H3,(H,34,38).
What are the key properties of 2-methylpropyl N-[4-[7-amino-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate?
2-methylpropyl N-[4-[7-amino-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate has a molecular weight of 543.67 g/mol, XLogP of 4.62, 9 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-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate is sourced from PubChem (CID 24856408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).