4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrimidin-2-amine

C26H31N9O — CID 146222581

IUPAC4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrimidin-2-amine
SMILESCCn1cc(-c2ccnc(Nc3ccc(N4CCN(CCOC)CC4)nc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C26H31N9O/c1-3-35-19-22(25(32-35)20-5-4-9-27-17-20)23-8-10-28-26(31-23)30-21-6-7-24(29-18-21)34-13-11-33(12-14-34)15-16-36-2/h4-10,17-19H,3,11-16H2,1-2H3,(H,28,30,31)
InChIKeySVBAGRSJQLCBLX-UHFFFAOYSA-N
MW485.60 g/mol
LogP3.33
Rot. Bonds9

About 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrimidin-2-amine

4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrimidin-2-amine (PubChem CID 146222581) has the molecular formula C26H31N9O and a molecular weight of 485.60 g/mol. Its IUPAC name is 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrimidin-2-amine
PubChem CID146222581
Molecular FormulaC26H31N9O
Molecular Weight485.60 g/mol
Exact Mass485.27
IUPAC Name4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrimidin-2-amine
SMILESCCn1cc(-c2ccnc(Nc3ccc(N4CCN(CCOC)CC4)nc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C26H31N9O/c1-3-35-19-22(25(32-35)20-5-4-9-27-17-20)23-8-10-28-26(31-23)30-21-6-7-24(29-18-21)34-13-11-33(12-14-34)15-16-36-2/h4-10,17-19H,3,11-16H2,1-2H3,(H,28,30,31)
InChIKeySVBAGRSJQLCBLX-UHFFFAOYSA-N
XLogP3.33
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrimidin-2-amine (CID 146222581) is 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrimidin-2-amine is CCn1cc(-c2ccnc(Nc3ccc(N4CCN(CCOC)CC4)nc3)n2)c(-c2cccnc2)n1.
What is the InChIKey of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrimidin-2-amine?
The InChIKey is SVBAGRSJQLCBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O/c1-3-35-19-22(25(32-35)20-5-4-9-27-17-20)23-8-10-28-26(31-23)30-21-6-7-24(29-18-21)34-13-11-33(12-14-34)15-16-36-2/h4-10,17-19H,3,11-16H2,1-2H3,(H,28,30,31).
What are the key properties of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrimidin-2-amine?
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrimidin-2-amine has a molecular weight of 485.60 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 146222581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).