2-[3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide

C29H32N8O3 — CID 143750705

IUPAC2-[3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
SMILESCOc1cc(-c2ccn(-c3nccc(C(=O)Nc4cnccc4N4CCNCC4)n3)n2)ccc1OCC1CCC1
InChIInChI=1S/C29H32N8O3/c1-39-27-17-21(5-6-26(27)40-19-20-3-2-4-20)22-9-14-37(35-22)29-32-11-7-23(34-29)28(38)33-24-18-31-10-8-25(24)36-15-12-30-13-16-36/h5-11,14,17-18,20,30H,2-4,12-13,15-16,19H2,1H3,(H,33,38)
InChIKeyRANGJILQHZMKRX-UHFFFAOYSA-N
MW540.63 g/mol
LogP3.57
Rot. Bonds9

About 2-[3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide

2-[3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide (PubChem CID 143750705) has the molecular formula C29H32N8O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is 2-[3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
PubChem CID143750705
Molecular FormulaC29H32N8O3
Molecular Weight540.63 g/mol
Exact Mass540.26
IUPAC Name2-[3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
SMILESCOc1cc(-c2ccn(-c3nccc(C(=O)Nc4cnccc4N4CCNCC4)n3)n2)ccc1OCC1CCC1
InChIInChI=1S/C29H32N8O3/c1-39-27-17-21(5-6-26(27)40-19-20-3-2-4-20)22-9-14-37(35-22)29-32-11-7-23(34-29)28(38)33-24-18-31-10-8-25(24)36-15-12-30-13-16-36/h5-11,14,17-18,20,30H,2-4,12-13,15-16,19H2,1H3,(H,33,38)
InChIKeyRANGJILQHZMKRX-UHFFFAOYSA-N
XLogP3.57
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.63
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide (CID 143750705) is 2-[3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide is COc1cc(-c2ccn(-c3nccc(C(=O)Nc4cnccc4N4CCNCC4)n3)n2)ccc1OCC1CCC1.
What is the InChIKey of 2-[3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The InChIKey is RANGJILQHZMKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O3/c1-39-27-17-21(5-6-26(27)40-19-20-3-2-4-20)22-9-14-37(35-22)29-32-11-7-23(34-29)28(38)33-24-18-31-10-8-25(24)36-15-12-30-13-16-36/h5-11,14,17-18,20,30H,2-4,12-13,15-16,19H2,1H3,(H,33,38).
What are the key properties of 2-[3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
2-[3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide has a molecular weight of 540.63 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 143750705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).