N-cyclopropyl-4-[7-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide

C29H32FN7O2 — CID 90176217

IUPACN-cyclopropyl-4-[7-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCC4(F)CCN(C)CC4)cc(Oc4cccnc4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C29H32FN7O2/c1-19-14-20(5-8-23(19)28(38)34-21-6-7-21)24-17-33-37-25(32-18-29(30)9-12-36(2)13-10-29)15-26(35-27(24)37)39-22-4-3-11-31-16-22/h3-5,8,11,14-17,21,32H,6-7,9-10,12-13,18H2,1-2H3,(H,34,38)
InChIKeyQTZFTXKQQRFLMW-UHFFFAOYSA-N
MW529.62 g/mol
LogP4.63
Rot. Bonds8

About N-cyclopropyl-4-[7-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[7-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide (PubChem CID 90176217) has the molecular formula C29H32FN7O2 and a molecular weight of 529.62 g/mol. Its IUPAC name is N-cyclopropyl-4-[7-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[7-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
PubChem CID90176217
Molecular FormulaC29H32FN7O2
Molecular Weight529.62 g/mol
Exact Mass529.26
IUPAC NameN-cyclopropyl-4-[7-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCC4(F)CCN(C)CC4)cc(Oc4cccnc4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C29H32FN7O2/c1-19-14-20(5-8-23(19)28(38)34-21-6-7-21)24-17-33-37-25(32-18-29(30)9-12-36(2)13-10-29)15-26(35-27(24)37)39-22-4-3-11-31-16-22/h3-5,8,11,14-17,21,32H,6-7,9-10,12-13,18H2,1-2H3,(H,34,38)
InChIKeyQTZFTXKQQRFLMW-UHFFFAOYSA-N
XLogP4.63
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclopropyl-2-methyl-4-[7-[2-(oxan-4-yl)ethylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide
CID 118452801
N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 118452798
N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 118458796
N-cyclopropyl-4-[7-(cyclopropylmethylamino)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 90176188
N-cyclopropyl-4-[7-[[4-(hydroxymethyl)oxan-4-yl]methylamino]-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 137396495
4-[5-amino-7-(2-methoxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 137396527
2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-N-propylbenzamide
CID 137395800
N-cyclopropyl-4-[7-(cyclopropylmethylamino)-5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 90176127
N-cyclopropyl-4-[8-[2-(dimethylamino)ethylamino]-6-pyridin-3-yloxyimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 118643539
4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 90176199
N-cyclopropyl-2-methyl-4-[7-(oxan-4-ylmethylamino)-5-(oxetan-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
CID 90176149
4-[7-(cyclohexylmethylamino)-5-[cyclopentyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 137396249

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[7-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[7-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide (CID 90176217) is N-cyclopropyl-4-[7-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[7-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[7-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnn3c(NCC4(F)CCN(C)CC4)cc(Oc4cccnc4)nc23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[7-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The InChIKey is QTZFTXKQQRFLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O2/c1-19-14-20(5-8-23(19)28(38)34-21-6-7-21)24-17-33-37-25(32-18-29(30)9-12-36(2)13-10-29)15-26(35-27(24)37)39-22-4-3-11-31-16-22/h3-5,8,11,14-17,21,32H,6-7,9-10,12-13,18H2,1-2H3,(H,34,38).
What are the key properties of N-cyclopropyl-4-[7-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[7-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide has a molecular weight of 529.62 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[7-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 90176217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).