2-amino-6-chloro-N-[4-[4-(3-methoxypyrrolidin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H27ClN8O2 — CID 90199339

IUPAC2-amino-6-chloro-N-[4-[4-(3-methoxypyrrolidin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOC1CCN(C2CCN(c3ccncc3NC(=O)c3c(N)nn4cc(Cl)cnc34)CC2)C1
InChIInChI=1S/C22H27ClN8O2/c1-33-16-5-9-30(13-16)15-3-7-29(8-4-15)18-2-6-25-11-17(18)27-22(32)19-20(24)28-31-12-14(23)10-26-21(19)31/h2,6,10-12,15-16H,3-5,7-9,13H2,1H3,(H2,24,28)(H,27,32)
InChIKeyQFRCQJWJAHPIAJ-UHFFFAOYSA-N
MW470.97 g/mol
LogP2.30
Rot. Bonds5

About 2-amino-6-chloro-N-[4-[4-(3-methoxypyrrolidin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-6-chloro-N-[4-[4-(3-methoxypyrrolidin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90199339) has the molecular formula C22H27ClN8O2 and a molecular weight of 470.97 g/mol. Its IUPAC name is 2-amino-6-chloro-N-[4-[4-(3-methoxypyrrolidin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-chloro-N-[4-[4-(3-methoxypyrrolidin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90199339
Molecular FormulaC22H27ClN8O2
Molecular Weight470.97 g/mol
Exact Mass470.19
IUPAC Name2-amino-6-chloro-N-[4-[4-(3-methoxypyrrolidin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOC1CCN(C2CCN(c3ccncc3NC(=O)c3c(N)nn4cc(Cl)cnc34)CC2)C1
InChIInChI=1S/C22H27ClN8O2/c1-33-16-5-9-30(13-16)15-3-7-29(8-4-15)18-2-6-25-11-17(18)27-22(32)19-20(24)28-31-12-14(23)10-26-21(19)31/h2,6,10-12,15-16H,3-5,7-9,13H2,1H3,(H2,24,28)(H,27,32)
InChIKeyQFRCQJWJAHPIAJ-UHFFFAOYSA-N
XLogP2.30
TPSA113.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.97
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-N-[4-[4-(3-methoxypyrrolidin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-6-chloro-N-[4-[4-(3-methoxypyrrolidin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90199339) is 2-amino-6-chloro-N-[4-[4-(3-methoxypyrrolidin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-6-chloro-N-[4-[4-(3-methoxypyrrolidin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-6-chloro-N-[4-[4-(3-methoxypyrrolidin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is COC1CCN(C2CCN(c3ccncc3NC(=O)c3c(N)nn4cc(Cl)cnc34)CC2)C1.
What is the InChIKey of 2-amino-6-chloro-N-[4-[4-(3-methoxypyrrolidin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QFRCQJWJAHPIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN8O2/c1-33-16-5-9-30(13-16)15-3-7-29(8-4-15)18-2-6-25-11-17(18)27-22(32)19-20(24)28-31-12-14(23)10-26-21(19)31/h2,6,10-12,15-16H,3-5,7-9,13H2,1H3,(H2,24,28)(H,27,32).
What are the key properties of 2-amino-6-chloro-N-[4-[4-(3-methoxypyrrolidin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-chloro-N-[4-[4-(3-methoxypyrrolidin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 470.97 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-N-[4-[4-(3-methoxypyrrolidin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90199339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).