[3-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)amino]purin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone

C27H36FN9O2 — CID 58772881

IUPAC[3-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)amino]purin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)N2CCC(n3c(Nc4ccccc4F)nc4cnc(NC5CCC(O)CC5)nc43)C2)CC1
InChIInChI=1S/C27H36FN9O2/c1-34-12-14-35(15-13-34)27(39)36-11-10-19(17-36)37-24-23(32-26(37)31-22-5-3-2-4-21(22)28)16-29-25(33-24)30-18-6-8-20(38)9-7-18/h2-5,16,18-20,38H,6-15,17H2,1H3,(H,31,32)(H,29,30,33)
InChIKeyUKLWTIZDRDRWIU-UHFFFAOYSA-N
MW537.64 g/mol
LogP3.04
Rot. Bonds5

About [3-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)amino]purin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone

[3-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)amino]purin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 58772881) has the molecular formula C27H36FN9O2 and a molecular weight of 537.64 g/mol. Its IUPAC name is [3-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)amino]purin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)amino]purin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID58772881
Molecular FormulaC27H36FN9O2
Molecular Weight537.64 g/mol
Exact Mass537.30
IUPAC Name[3-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)amino]purin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)N2CCC(n3c(Nc4ccccc4F)nc4cnc(NC5CCC(O)CC5)nc43)C2)CC1
InChIInChI=1S/C27H36FN9O2/c1-34-12-14-35(15-13-34)27(39)36-11-10-19(17-36)37-24-23(32-26(37)31-22-5-3-2-4-21(22)28)16-29-25(33-24)30-18-6-8-20(38)9-7-18/h2-5,16,18-20,38H,6-15,17H2,1H3,(H,31,32)(H,29,30,33)
InChIKeyUKLWTIZDRDRWIU-UHFFFAOYSA-N
XLogP3.04
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)amino]purin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)amino]purin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone (CID 58772881) is [3-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)amino]purin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)amino]purin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)amino]purin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)N2CCC(n3c(Nc4ccccc4F)nc4cnc(NC5CCC(O)CC5)nc43)C2)CC1.
What is the InChIKey of [3-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)amino]purin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is UKLWTIZDRDRWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN9O2/c1-34-12-14-35(15-13-34)27(39)36-11-10-19(17-36)37-24-23(32-26(37)31-22-5-3-2-4-21(22)28)16-29-25(33-24)30-18-6-8-20(38)9-7-18/h2-5,16,18-20,38H,6-15,17H2,1H3,(H,31,32)(H,29,30,33).
What are the key properties of [3-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)amino]purin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
[3-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)amino]purin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 537.64 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)amino]purin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 58772881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).