4-[5-(cyclopentylamino)-7-[(3-hydroxycyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide

C27H34N6O2 — CID 90176157

IUPAC4-[5-(cyclopentylamino)-7-[(3-hydroxycyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCC4CC(O)C4)cc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H34N6O2/c1-16-10-18(6-9-22(16)27(35)31-20-7-8-20)23-15-29-33-25(28-14-17-11-21(34)12-17)13-24(32-26(23)33)30-19-4-2-3-5-19/h6,9-10,13,15,17,19-21,28,34H,2-5,7-8,11-12,14H2,1H3,(H,30,32)(H,31,35)
InChIKeyVAPHFFWPTIYUJI-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.13
Rot. Bonds8

About 4-[5-(cyclopentylamino)-7-[(3-hydroxycyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide

4-[5-(cyclopentylamino)-7-[(3-hydroxycyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide (PubChem CID 90176157) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 4-[5-(cyclopentylamino)-7-[(3-hydroxycyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide.

Molecular Properties

Compound Name4-[5-(cyclopentylamino)-7-[(3-hydroxycyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
PubChem CID90176157
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name4-[5-(cyclopentylamino)-7-[(3-hydroxycyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCC4CC(O)C4)cc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H34N6O2/c1-16-10-18(6-9-22(16)27(35)31-20-7-8-20)23-15-29-33-25(28-14-17-11-21(34)12-17)13-24(32-26(23)33)30-19-4-2-3-5-19/h6,9-10,13,15,17,19-21,28,34H,2-5,7-8,11-12,14H2,1H3,(H,30,32)(H,31,35)
InChIKeyVAPHFFWPTIYUJI-UHFFFAOYSA-N
XLogP4.13
TPSA103.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopentylamino)-7-[(3-hydroxycyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The IUPAC name of 4-[5-(cyclopentylamino)-7-[(3-hydroxycyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide (CID 90176157) is 4-[5-(cyclopentylamino)-7-[(3-hydroxycyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide.
What is the SMILES notation for 4-[5-(cyclopentylamino)-7-[(3-hydroxycyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The canonical SMILES for 4-[5-(cyclopentylamino)-7-[(3-hydroxycyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide is Cc1cc(-c2cnn3c(NCC4CC(O)C4)cc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1.
What is the InChIKey of 4-[5-(cyclopentylamino)-7-[(3-hydroxycyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The InChIKey is VAPHFFWPTIYUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-16-10-18(6-9-22(16)27(35)31-20-7-8-20)23-15-29-33-25(28-14-17-11-21(34)12-17)13-24(32-26(23)33)30-19-4-2-3-5-19/h6,9-10,13,15,17,19-21,28,34H,2-5,7-8,11-12,14H2,1H3,(H,30,32)(H,31,35).
What are the key properties of 4-[5-(cyclopentylamino)-7-[(3-hydroxycyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide?
4-[5-(cyclopentylamino)-7-[(3-hydroxycyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide has a molecular weight of 474.61 g/mol, XLogP of 4.13, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclopentylamino)-7-[(3-hydroxycyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide is sourced from PubChem (CID 90176157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).