2-chloro-N-[[2-[3-(dimethylamino)pyrazol-1-yl]-3-pyridinyl]methyl]-9-propan-2-ylpurin-6-amine

C19H22ClN9 — CID 175948414

IUPAC2-chloro-N-[[2-[3-(dimethylamino)pyrazol-1-yl]-3-pyridinyl]methyl]-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCc3cccnc3-n3ccc(N(C)C)n3)nc(Cl)nc21
InChIInChI=1S/C19H22ClN9/c1-12(2)28-11-23-15-16(24-19(20)25-18(15)28)22-10-13-6-5-8-21-17(13)29-9-7-14(26-29)27(3)4/h5-9,11-12H,10H2,1-4H3,(H,22,24,25)
InChIKeyUECASYCGQYUGQB-UHFFFAOYSA-N
MW411.90 g/mol
LogP3.32
Rot. Bonds6

About 2-chloro-N-[[2-[3-(dimethylamino)pyrazol-1-yl]-3-pyridinyl]methyl]-9-propan-2-ylpurin-6-amine

2-chloro-N-[[2-[3-(dimethylamino)pyrazol-1-yl]-3-pyridinyl]methyl]-9-propan-2-ylpurin-6-amine (PubChem CID 175948414) has the molecular formula C19H22ClN9 and a molecular weight of 411.90 g/mol. Its IUPAC name is 2-chloro-N-[[2-[3-(dimethylamino)pyrazol-1-yl]-3-pyridinyl]methyl]-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-chloro-N-[[2-[3-(dimethylamino)pyrazol-1-yl]-3-pyridinyl]methyl]-9-propan-2-ylpurin-6-amine
PubChem CID175948414
Molecular FormulaC19H22ClN9
Molecular Weight411.90 g/mol
Exact Mass411.17
IUPAC Name2-chloro-N-[[2-[3-(dimethylamino)pyrazol-1-yl]-3-pyridinyl]methyl]-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCc3cccnc3-n3ccc(N(C)C)n3)nc(Cl)nc21
InChIInChI=1S/C19H22ClN9/c1-12(2)28-11-23-15-16(24-19(20)25-18(15)28)22-10-13-6-5-8-21-17(13)29-9-7-14(26-29)27(3)4/h5-9,11-12H,10H2,1-4H3,(H,22,24,25)
InChIKeyUECASYCGQYUGQB-UHFFFAOYSA-N
XLogP3.32
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.90
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[2-[3-(dimethylamino)pyrazol-1-yl]-3-pyridinyl]methyl]-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-chloro-N-[[2-[3-(dimethylamino)pyrazol-1-yl]-3-pyridinyl]methyl]-9-propan-2-ylpurin-6-amine (CID 175948414) is 2-chloro-N-[[2-[3-(dimethylamino)pyrazol-1-yl]-3-pyridinyl]methyl]-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-chloro-N-[[2-[3-(dimethylamino)pyrazol-1-yl]-3-pyridinyl]methyl]-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-chloro-N-[[2-[3-(dimethylamino)pyrazol-1-yl]-3-pyridinyl]methyl]-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(NCc3cccnc3-n3ccc(N(C)C)n3)nc(Cl)nc21.
What is the InChIKey of 2-chloro-N-[[2-[3-(dimethylamino)pyrazol-1-yl]-3-pyridinyl]methyl]-9-propan-2-ylpurin-6-amine?
The InChIKey is UECASYCGQYUGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN9/c1-12(2)28-11-23-15-16(24-19(20)25-18(15)28)22-10-13-6-5-8-21-17(13)29-9-7-14(26-29)27(3)4/h5-9,11-12H,10H2,1-4H3,(H,22,24,25).
What are the key properties of 2-chloro-N-[[2-[3-(dimethylamino)pyrazol-1-yl]-3-pyridinyl]methyl]-9-propan-2-ylpurin-6-amine?
2-chloro-N-[[2-[3-(dimethylamino)pyrazol-1-yl]-3-pyridinyl]methyl]-9-propan-2-ylpurin-6-amine has a molecular weight of 411.90 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[2-[3-(dimethylamino)pyrazol-1-yl]-3-pyridinyl]methyl]-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 175948414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).