N-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)benzamide

C22H27N5O3 — CID 67064656

IUPACN-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)benzamide
SMILESCc1cc2nc(NC(=O)c3ccc(C(C)(C)O)cc3)cc(N3CCC[C@H]3CO)n2n1
InChIInChI=1S/C22H27N5O3/c1-14-11-19-23-18(12-20(27(19)25-14)26-10-4-5-17(26)13-28)24-21(29)15-6-8-16(9-7-15)22(2,3)30/h6-9,11-12,17,28,30H,4-5,10,13H2,1-3H3,(H,23,24,29)/t17-/m0/s1
InChIKeyIVQPYPDOOPZAAY-KRWDZBQOSA-N
MW409.49 g/mol
LogP2.48
Rot. Bonds5

About N-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)benzamide

N-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)benzamide (PubChem CID 67064656) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)benzamide.

Molecular Properties

Compound NameN-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)benzamide
PubChem CID67064656
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC NameN-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)benzamide
SMILESCc1cc2nc(NC(=O)c3ccc(C(C)(C)O)cc3)cc(N3CCC[C@H]3CO)n2n1
InChIInChI=1S/C22H27N5O3/c1-14-11-19-23-18(12-20(27(19)25-14)26-10-4-5-17(26)13-28)24-21(29)15-6-8-16(9-7-15)22(2,3)30/h6-9,11-12,17,28,30H,4-5,10,13H2,1-3H3,(H,23,24,29)/t17-/m0/s1
InChIKeyIVQPYPDOOPZAAY-KRWDZBQOSA-N
XLogP2.48
TPSA102.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)benzamide?
The IUPAC name of N-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)benzamide (CID 67064656) is N-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)benzamide.
What is the SMILES notation for N-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)benzamide?
The canonical SMILES for N-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)benzamide is Cc1cc2nc(NC(=O)c3ccc(C(C)(C)O)cc3)cc(N3CCC[C@H]3CO)n2n1.
What is the InChIKey of N-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)benzamide?
The InChIKey is IVQPYPDOOPZAAY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-14-11-19-23-18(12-20(27(19)25-14)26-10-4-5-17(26)13-28)24-21(29)15-6-8-16(9-7-15)22(2,3)30/h6-9,11-12,17,28,30H,4-5,10,13H2,1-3H3,(H,23,24,29)/t17-/m0/s1.
What are the key properties of N-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)benzamide?
N-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)benzamide has a molecular weight of 409.49 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 67064656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).