2-chloro-4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

C18H22Cl2N6 — CID 167819991

IUPAC2-chloro-4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1nn(CC(C)C)c(Cl)c1C1CCCN1c1nc(Cl)nc2[nH]ccc12
InChIInChI=1S/C18H22Cl2N6/c1-10(2)9-26-15(19)14(11(3)24-26)13-5-4-8-25(13)17-12-6-7-21-16(12)22-18(20)23-17/h6-7,10,13H,4-5,8-9H2,1-3H3,(H,21,22,23)
InChIKeyLDCVUURERDFNKH-UHFFFAOYSA-N
MW393.32 g/mol
LogP4.77
Rot. Bonds4

About 2-chloro-4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

2-chloro-4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 167819991) has the molecular formula C18H22Cl2N6 and a molecular weight of 393.32 g/mol. Its IUPAC name is 2-chloro-4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID167819991
Molecular FormulaC18H22Cl2N6
Molecular Weight393.32 g/mol
Exact Mass392.13
IUPAC Name2-chloro-4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1nn(CC(C)C)c(Cl)c1C1CCCN1c1nc(Cl)nc2[nH]ccc12
InChIInChI=1S/C18H22Cl2N6/c1-10(2)9-26-15(19)14(11(3)24-26)13-5-4-8-25(13)17-12-6-7-21-16(12)22-18(20)23-17/h6-7,10,13H,4-5,8-9H2,1-3H3,(H,21,22,23)
InChIKeyLDCVUURERDFNKH-UHFFFAOYSA-N
XLogP4.77
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2-chloro-4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 167819991) is 2-chloro-4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2-chloro-4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is Cc1nn(CC(C)C)c(Cl)c1C1CCCN1c1nc(Cl)nc2[nH]ccc12.
What is the InChIKey of 2-chloro-4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is LDCVUURERDFNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N6/c1-10(2)9-26-15(19)14(11(3)24-26)13-5-4-8-25(13)17-12-6-7-21-16(12)22-18(20)23-17/h6-7,10,13H,4-5,8-9H2,1-3H3,(H,21,22,23).
What are the key properties of 2-chloro-4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
2-chloro-4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 393.32 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 167819991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).