3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine

C18H17N7 — CID 45486170

IUPAC3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESC[C@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccccc1
InChIInChI=1S/C18H17N7/c1-12(13-6-3-2-4-7-13)23-15-10-14(21-11-22-15)16-17(19)24-25-9-5-8-20-18(16)25/h2-12H,1H3,(H2,19,24)(H,21,22,23)/t12-/m0/s1
InChIKeyAKILHWBTOZTDGA-LBPRGKRZSA-N
MW331.38 g/mol
LogP2.94
Rot. Bonds4

About 3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine

3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (PubChem CID 45486170) has the molecular formula C18H17N7 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
PubChem CID45486170
Molecular FormulaC18H17N7
Molecular Weight331.38 g/mol
Exact Mass331.15
IUPAC Name3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESC[C@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccccc1
InChIInChI=1S/C18H17N7/c1-12(13-6-3-2-4-7-13)23-15-10-14(21-11-22-15)16-17(19)24-25-9-5-8-20-18(16)25/h2-12H,1H3,(H2,19,24)(H,21,22,23)/t12-/m0/s1
InChIKeyAKILHWBTOZTDGA-LBPRGKRZSA-N
XLogP2.94
TPSA94.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (CID 45486170) is 3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is C[C@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccccc1.
What is the InChIKey of 3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is AKILHWBTOZTDGA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17N7/c1-12(13-6-3-2-4-7-13)23-15-10-14(21-11-22-15)16-17(19)24-25-9-5-8-20-18(16)25/h2-12H,1H3,(H2,19,24)(H,21,22,23)/t12-/m0/s1.
What are the key properties of 3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 331.38 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 45486170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).