N-[(5-chloro-2-pyridinyl)methyl]-4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

C22H21ClN8O — CID 90114902

IUPACN-[(5-chloro-2-pyridinyl)methyl]-4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESO=C(NCc1ccc(Cl)cn1)N1CCN(c2ncnc3[nH]c(-c4cccnc4)cc23)CC1
InChIInChI=1S/C22H21ClN8O/c23-16-3-4-17(25-12-16)13-26-22(32)31-8-6-30(7-9-31)21-18-10-19(15-2-1-5-24-11-15)29-20(18)27-14-28-21/h1-5,10-12,14H,6-9,13H2,(H,26,32)(H,27,28,29)
InChIKeyWTRXSZCQUNACDD-UHFFFAOYSA-N
MW448.92 g/mol
LogP3.10
Rot. Bonds4

About N-[(5-chloro-2-pyridinyl)methyl]-4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

N-[(5-chloro-2-pyridinyl)methyl]-4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 90114902) has the molecular formula C22H21ClN8O and a molecular weight of 448.92 g/mol. Its IUPAC name is N-[(5-chloro-2-pyridinyl)methyl]-4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2-pyridinyl)methyl]-4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID90114902
Molecular FormulaC22H21ClN8O
Molecular Weight448.92 g/mol
Exact Mass448.15
IUPAC NameN-[(5-chloro-2-pyridinyl)methyl]-4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESO=C(NCc1ccc(Cl)cn1)N1CCN(c2ncnc3[nH]c(-c4cccnc4)cc23)CC1
InChIInChI=1S/C22H21ClN8O/c23-16-3-4-17(25-12-16)13-26-22(32)31-8-6-30(7-9-31)21-18-10-19(15-2-1-5-24-11-15)29-20(18)27-14-28-21/h1-5,10-12,14H,6-9,13H2,(H,26,32)(H,27,28,29)
InChIKeyWTRXSZCQUNACDD-UHFFFAOYSA-N
XLogP3.10
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.92
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-pyridinyl)methyl]-4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-[(5-chloro-2-pyridinyl)methyl]-4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 90114902) is N-[(5-chloro-2-pyridinyl)methyl]-4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(5-chloro-2-pyridinyl)methyl]-4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[(5-chloro-2-pyridinyl)methyl]-4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is O=C(NCc1ccc(Cl)cn1)N1CCN(c2ncnc3[nH]c(-c4cccnc4)cc23)CC1.
What is the InChIKey of N-[(5-chloro-2-pyridinyl)methyl]-4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is WTRXSZCQUNACDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN8O/c23-16-3-4-17(25-12-16)13-26-22(32)31-8-6-30(7-9-31)21-18-10-19(15-2-1-5-24-11-15)29-20(18)27-14-28-21/h1-5,10-12,14H,6-9,13H2,(H,26,32)(H,27,28,29).
What are the key properties of N-[(5-chloro-2-pyridinyl)methyl]-4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
N-[(5-chloro-2-pyridinyl)methyl]-4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 448.92 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-pyridinyl)methyl]-4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 90114902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).