4-amino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile

C22H19ClN8 — CID 170069212

IUPAC4-amino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1nn2cc([C@@H](Nc3ncnc(N)c3C#N)C3CC3)c(-c3ccccc3)nc2c1Cl
InChIInChI=1S/C22H19ClN8/c1-12-17(23)22-29-19(13-5-3-2-4-6-13)16(10-31(22)30-12)18(14-7-8-14)28-21-15(9-24)20(25)26-11-27-21/h2-6,10-11,14,18H,7-8H2,1H3,(H3,25,26,27,28)/t18-/m0/s1
InChIKeyFYXOMYGWBOHYET-SFHVURJKSA-N
MW430.90 g/mol
LogP4.17
Rot. Bonds5

About 4-amino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 170069212) has the molecular formula C22H19ClN8 and a molecular weight of 430.90 g/mol. Its IUPAC name is 4-amino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
PubChem CID170069212
Molecular FormulaC22H19ClN8
Molecular Weight430.90 g/mol
Exact Mass430.14
IUPAC Name4-amino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1nn2cc([C@@H](Nc3ncnc(N)c3C#N)C3CC3)c(-c3ccccc3)nc2c1Cl
InChIInChI=1S/C22H19ClN8/c1-12-17(23)22-29-19(13-5-3-2-4-6-13)16(10-31(22)30-12)18(14-7-8-14)28-21-15(9-24)20(25)26-11-27-21/h2-6,10-11,14,18H,7-8H2,1H3,(H3,25,26,27,28)/t18-/m0/s1
InChIKeyFYXOMYGWBOHYET-SFHVURJKSA-N
XLogP4.17
TPSA117.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile (CID 170069212) is 4-amino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile is Cc1nn2cc([C@@H](Nc3ncnc(N)c3C#N)C3CC3)c(-c3ccccc3)nc2c1Cl.
What is the InChIKey of 4-amino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is FYXOMYGWBOHYET-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19ClN8/c1-12-17(23)22-29-19(13-5-3-2-4-6-13)16(10-31(22)30-12)18(14-7-8-14)28-21-15(9-24)20(25)26-11-27-21/h2-6,10-11,14,18H,7-8H2,1H3,(H3,25,26,27,28)/t18-/m0/s1.
What are the key properties of 4-amino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 430.90 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 170069212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).