N-[(1,1-dihydroxythiolan-3-yl)methyl]-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxamide

C22H31N9O3S — CID 121483569

IUPACN-[(1,1-dihydroxythiolan-3-yl)methyl]-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxamide
SMILESCCn1c(-c2cnc(C)nc2)nc2c(NC3CCN(C(=O)NCC4CCS(O)(O)C4)C3)ncnc21
InChIInChI=1S/C22H31N9O3S/c1-3-31-20(16-9-23-14(2)24-10-16)29-18-19(26-13-27-21(18)31)28-17-4-6-30(11-17)22(32)25-8-15-5-7-35(33,34)12-15/h9-10,13,15,17,33-34H,3-8,11-12H2,1-2H3,(H,25,32)(H,26,27,28)
InChIKeyHTKVKKGFEWHBON-UHFFFAOYSA-N
MW501.62 g/mol
LogP2.58
Rot. Bonds6

About N-[(1,1-dihydroxythiolan-3-yl)methyl]-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxamide

N-[(1,1-dihydroxythiolan-3-yl)methyl]-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxamide (PubChem CID 121483569) has the molecular formula C22H31N9O3S and a molecular weight of 501.62 g/mol. Its IUPAC name is N-[(1,1-dihydroxythiolan-3-yl)methyl]-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(1,1-dihydroxythiolan-3-yl)methyl]-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxamide
PubChem CID121483569
Molecular FormulaC22H31N9O3S
Molecular Weight501.62 g/mol
Exact Mass501.23
IUPAC NameN-[(1,1-dihydroxythiolan-3-yl)methyl]-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxamide
SMILESCCn1c(-c2cnc(C)nc2)nc2c(NC3CCN(C(=O)NCC4CCS(O)(O)C4)C3)ncnc21
InChIInChI=1S/C22H31N9O3S/c1-3-31-20(16-9-23-14(2)24-10-16)29-18-19(26-13-27-21(18)31)28-17-4-6-30(11-17)22(32)25-8-15-5-7-35(33,34)12-15/h9-10,13,15,17,33-34H,3-8,11-12H2,1-2H3,(H,25,32)(H,26,27,28)
InChIKeyHTKVKKGFEWHBON-UHFFFAOYSA-N
XLogP2.58
TPSA154.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dihydroxythiolan-3-yl)methyl]-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxamide?
The IUPAC name of N-[(1,1-dihydroxythiolan-3-yl)methyl]-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxamide (CID 121483569) is N-[(1,1-dihydroxythiolan-3-yl)methyl]-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(1,1-dihydroxythiolan-3-yl)methyl]-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(1,1-dihydroxythiolan-3-yl)methyl]-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxamide is CCn1c(-c2cnc(C)nc2)nc2c(NC3CCN(C(=O)NCC4CCS(O)(O)C4)C3)ncnc21.
What is the InChIKey of N-[(1,1-dihydroxythiolan-3-yl)methyl]-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxamide?
The InChIKey is HTKVKKGFEWHBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N9O3S/c1-3-31-20(16-9-23-14(2)24-10-16)29-18-19(26-13-27-21(18)31)28-17-4-6-30(11-17)22(32)25-8-15-5-7-35(33,34)12-15/h9-10,13,15,17,33-34H,3-8,11-12H2,1-2H3,(H,25,32)(H,26,27,28).
What are the key properties of N-[(1,1-dihydroxythiolan-3-yl)methyl]-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxamide?
N-[(1,1-dihydroxythiolan-3-yl)methyl]-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxamide has a molecular weight of 501.62 g/mol, XLogP of 2.58, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dihydroxythiolan-3-yl)methyl]-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxamide is sourced from PubChem (CID 121483569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).