4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidin-2-amine

C28H29N9 — CID 146222566

IUPAC4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidin-2-amine
SMILESCCn1cc(-c2ccnc(Nc3ccc(-c4cnn(C5CCNCC5)c4)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C28H29N9/c1-2-36-19-25(27(35-36)21-4-3-12-30-16-21)26-11-15-31-28(34-26)33-23-7-5-20(6-8-23)22-17-32-37(18-22)24-9-13-29-14-10-24/h3-8,11-12,15-19,24,29H,2,9-10,13-14H2,1H3,(H,31,33,34)
InChIKeyCSVMISHOGDKONJ-UHFFFAOYSA-N
MW491.60 g/mol
LogP4.95
Rot. Bonds7

About 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidin-2-amine

4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidin-2-amine (PubChem CID 146222566) has the molecular formula C28H29N9 and a molecular weight of 491.60 g/mol. Its IUPAC name is 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidin-2-amine
PubChem CID146222566
Molecular FormulaC28H29N9
Molecular Weight491.60 g/mol
Exact Mass491.25
IUPAC Name4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidin-2-amine
SMILESCCn1cc(-c2ccnc(Nc3ccc(-c4cnn(C5CCNCC5)c4)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C28H29N9/c1-2-36-19-25(27(35-36)21-4-3-12-30-16-21)26-11-15-31-28(34-26)33-23-7-5-20(6-8-23)22-17-32-37(18-22)24-9-13-29-14-10-24/h3-8,11-12,15-19,24,29H,2,9-10,13-14H2,1H3,(H,31,33,34)
InChIKeyCSVMISHOGDKONJ-UHFFFAOYSA-N
XLogP4.95
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidin-2-amine (CID 146222566) is 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidin-2-amine is CCn1cc(-c2ccnc(Nc3ccc(-c4cnn(C5CCNCC5)c4)cc3)n2)c(-c2cccnc2)n1.
What is the InChIKey of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidin-2-amine?
The InChIKey is CSVMISHOGDKONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9/c1-2-36-19-25(27(35-36)21-4-3-12-30-16-21)26-11-15-31-28(34-26)33-23-7-5-20(6-8-23)22-17-32-37(18-22)24-9-13-29-14-10-24/h3-8,11-12,15-19,24,29H,2,9-10,13-14H2,1H3,(H,31,33,34).
What are the key properties of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidin-2-amine?
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidin-2-amine has a molecular weight of 491.60 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 146222566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).