N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide

C23H28Cl2N8O — CID 89487983

IUPACN-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)N[C@@H]2CCN(c3cc(NCc4ccc(Cl)cc4Cl)n4nccc4n3)C2)CC1
InChIInChI=1S/C23H28Cl2N8O/c1-30-8-10-31(11-9-30)23(34)28-18-5-7-32(15-18)22-13-21(33-20(29-22)4-6-27-33)26-14-16-2-3-17(24)12-19(16)25/h2-4,6,12-13,18,26H,5,7-11,14-15H2,1H3,(H,28,34)/t18-/m1/s1
InChIKeyKQHJKUJUVRHFIV-GOSISDBHSA-N
MW503.44 g/mol
LogP3.18
Rot. Bonds5

About N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide

N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide (PubChem CID 89487983) has the molecular formula C23H28Cl2N8O and a molecular weight of 503.44 g/mol. Its IUPAC name is N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide
PubChem CID89487983
Molecular FormulaC23H28Cl2N8O
Molecular Weight503.44 g/mol
Exact Mass502.18
IUPAC NameN-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)N[C@@H]2CCN(c3cc(NCc4ccc(Cl)cc4Cl)n4nccc4n3)C2)CC1
InChIInChI=1S/C23H28Cl2N8O/c1-30-8-10-31(11-9-30)23(34)28-18-5-7-32(15-18)22-13-21(33-20(29-22)4-6-27-33)26-14-16-2-3-17(24)12-19(16)25/h2-4,6,12-13,18,26H,5,7-11,14-15H2,1H3,(H,28,34)/t18-/m1/s1
InChIKeyKQHJKUJUVRHFIV-GOSISDBHSA-N
XLogP3.18
TPSA81.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide (CID 89487983) is N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)N[C@@H]2CCN(c3cc(NCc4ccc(Cl)cc4Cl)n4nccc4n3)C2)CC1.
What is the InChIKey of N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide?
The InChIKey is KQHJKUJUVRHFIV-GOSISDBHSA-N. The full InChI is InChI=1S/C23H28Cl2N8O/c1-30-8-10-31(11-9-30)23(34)28-18-5-7-32(15-18)22-13-21(33-20(29-22)4-6-27-33)26-14-16-2-3-17(24)12-19(16)25/h2-4,6,12-13,18,26H,5,7-11,14-15H2,1H3,(H,28,34)/t18-/m1/s1.
What are the key properties of N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide?
N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide has a molecular weight of 503.44 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 89487983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).