2-[4-[[4-[[(2R)-1-(2-cyanoethyl)pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-propan-2-ylacetamide

C20H29N9O — CID 71611773

IUPAC2-[4-[[4-[[(2R)-1-(2-cyanoethyl)pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1cc(Nc2nccc(NC[C@H]3CCCN3CCC#N)n2)cn1
InChIInChI=1S/C20H29N9O/c1-15(2)25-19(30)14-29-13-16(11-24-29)26-20-22-8-6-18(27-20)23-12-17-5-3-9-28(17)10-4-7-21/h6,8,11,13,15,17H,3-5,9-10,12,14H2,1-2H3,(H,25,30)(H2,22,23,26,27)/t17-/m1/s1
InChIKeyFDCYHHXXQFBQPQ-QGZVFWFLSA-N
MW411.51 g/mol
LogP1.73
Rot. Bonds10

About 2-[4-[[4-[[(2R)-1-(2-cyanoethyl)pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-propan-2-ylacetamide

2-[4-[[4-[[(2R)-1-(2-cyanoethyl)pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 71611773) has the molecular formula C20H29N9O and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[4-[[4-[[(2R)-1-(2-cyanoethyl)pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[[4-[[(2R)-1-(2-cyanoethyl)pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-propan-2-ylacetamide
PubChem CID71611773
Molecular FormulaC20H29N9O
Molecular Weight411.51 g/mol
Exact Mass411.25
IUPAC Name2-[4-[[4-[[(2R)-1-(2-cyanoethyl)pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1cc(Nc2nccc(NC[C@H]3CCCN3CCC#N)n2)cn1
InChIInChI=1S/C20H29N9O/c1-15(2)25-19(30)14-29-13-16(11-24-29)26-20-22-8-6-18(27-20)23-12-17-5-3-9-28(17)10-4-7-21/h6,8,11,13,15,17H,3-5,9-10,12,14H2,1-2H3,(H,25,30)(H2,22,23,26,27)/t17-/m1/s1
InChIKeyFDCYHHXXQFBQPQ-QGZVFWFLSA-N
XLogP1.73
TPSA123.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[(2R)-1-(2-cyanoethyl)pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[[4-[[(2R)-1-(2-cyanoethyl)pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-propan-2-ylacetamide (CID 71611773) is 2-[4-[[4-[[(2R)-1-(2-cyanoethyl)pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[[4-[[(2R)-1-(2-cyanoethyl)pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[[4-[[(2R)-1-(2-cyanoethyl)pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)Cn1cc(Nc2nccc(NC[C@H]3CCCN3CCC#N)n2)cn1.
What is the InChIKey of 2-[4-[[4-[[(2R)-1-(2-cyanoethyl)pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is FDCYHHXXQFBQPQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H29N9O/c1-15(2)25-19(30)14-29-13-16(11-24-29)26-20-22-8-6-18(27-20)23-12-17-5-3-9-28(17)10-4-7-21/h6,8,11,13,15,17H,3-5,9-10,12,14H2,1-2H3,(H,25,30)(H2,22,23,26,27)/t17-/m1/s1.
What are the key properties of 2-[4-[[4-[[(2R)-1-(2-cyanoethyl)pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-propan-2-ylacetamide?
2-[4-[[4-[[(2R)-1-(2-cyanoethyl)pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 411.51 g/mol, XLogP of 1.73, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[(2R)-1-(2-cyanoethyl)pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 71611773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).