N-(1-methylpyrazol-4-yl)-5-[4-[2-(pyridin-3-ylamino)ethyl]phenyl]pyrimidin-2-amine

C21H21N7 — CID 166877286

IUPACN-(1-methylpyrazol-4-yl)-5-[4-[2-(pyridin-3-ylamino)ethyl]phenyl]pyrimidin-2-amine
SMILESCn1cc(Nc2ncc(-c3ccc(CCNc4cccnc4)cc3)cn2)cn1
InChIInChI=1S/C21H21N7/c1-28-15-20(14-26-28)27-21-24-11-18(12-25-21)17-6-4-16(5-7-17)8-10-23-19-3-2-9-22-13-19/h2-7,9,11-15,23H,8,10H2,1H3,(H,24,25,27)
InChIKeyJSRBNDHFYMLYEW-UHFFFAOYSA-N
MW371.45 g/mol
LogP3.67
Rot. Bonds7

About N-(1-methylpyrazol-4-yl)-5-[4-[2-(pyridin-3-ylamino)ethyl]phenyl]pyrimidin-2-amine

N-(1-methylpyrazol-4-yl)-5-[4-[2-(pyridin-3-ylamino)ethyl]phenyl]pyrimidin-2-amine (PubChem CID 166877286) has the molecular formula C21H21N7 and a molecular weight of 371.45 g/mol. Its IUPAC name is N-(1-methylpyrazol-4-yl)-5-[4-[2-(pyridin-3-ylamino)ethyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-methylpyrazol-4-yl)-5-[4-[2-(pyridin-3-ylamino)ethyl]phenyl]pyrimidin-2-amine
PubChem CID166877286
Molecular FormulaC21H21N7
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC NameN-(1-methylpyrazol-4-yl)-5-[4-[2-(pyridin-3-ylamino)ethyl]phenyl]pyrimidin-2-amine
SMILESCn1cc(Nc2ncc(-c3ccc(CCNc4cccnc4)cc3)cn2)cn1
InChIInChI=1S/C21H21N7/c1-28-15-20(14-26-28)27-21-24-11-18(12-25-21)17-6-4-16(5-7-17)8-10-23-19-3-2-9-22-13-19/h2-7,9,11-15,23H,8,10H2,1H3,(H,24,25,27)
InChIKeyJSRBNDHFYMLYEW-UHFFFAOYSA-N
XLogP3.67
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpyrazol-4-yl)-5-[4-[2-(pyridin-3-ylamino)ethyl]phenyl]pyrimidin-2-amine?
The IUPAC name of N-(1-methylpyrazol-4-yl)-5-[4-[2-(pyridin-3-ylamino)ethyl]phenyl]pyrimidin-2-amine (CID 166877286) is N-(1-methylpyrazol-4-yl)-5-[4-[2-(pyridin-3-ylamino)ethyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-(1-methylpyrazol-4-yl)-5-[4-[2-(pyridin-3-ylamino)ethyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for N-(1-methylpyrazol-4-yl)-5-[4-[2-(pyridin-3-ylamino)ethyl]phenyl]pyrimidin-2-amine is Cn1cc(Nc2ncc(-c3ccc(CCNc4cccnc4)cc3)cn2)cn1.
What is the InChIKey of N-(1-methylpyrazol-4-yl)-5-[4-[2-(pyridin-3-ylamino)ethyl]phenyl]pyrimidin-2-amine?
The InChIKey is JSRBNDHFYMLYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7/c1-28-15-20(14-26-28)27-21-24-11-18(12-25-21)17-6-4-16(5-7-17)8-10-23-19-3-2-9-22-13-19/h2-7,9,11-15,23H,8,10H2,1H3,(H,24,25,27).
What are the key properties of N-(1-methylpyrazol-4-yl)-5-[4-[2-(pyridin-3-ylamino)ethyl]phenyl]pyrimidin-2-amine?
N-(1-methylpyrazol-4-yl)-5-[4-[2-(pyridin-3-ylamino)ethyl]phenyl]pyrimidin-2-amine has a molecular weight of 371.45 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyrazol-4-yl)-5-[4-[2-(pyridin-3-ylamino)ethyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 166877286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).