(2S)-N-[2-[2-(diethylamino)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide

C25H30N10O4S — CID 139269328

IUPAC(2S)-N-[2-[2-(diethylamino)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide
SMILESCCN(CC)c1ncc(-c2nc(NC(=O)[C@H](C)N3C=NC4C3C(=O)N(Cc3cc(C)on3)C(=O)N4C)cs2)cn1
InChIInChI=1S/C25H30N10O4S/c1-6-33(7-2)24-26-9-16(10-27-24)22-30-18(12-40-22)29-21(36)15(4)35-13-28-20-19(35)23(37)34(25(38)32(20)5)11-17-8-14(3)39-31-17/h8-10,12-13,15,19-20H,6-7,11H2,1-5H3,(H,29,36)/t15-,19?,20?/m0/s1
InChIKeyMVAPCMRJPFDXJO-VMEOHVCESA-N
MW566.65 g/mol
LogP2.20
Rot. Bonds9

About (2S)-N-[2-[2-(diethylamino)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide

(2S)-N-[2-[2-(diethylamino)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide (PubChem CID 139269328) has the molecular formula C25H30N10O4S and a molecular weight of 566.65 g/mol. Its IUPAC name is (2S)-N-[2-[2-(diethylamino)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[2-(diethylamino)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide
PubChem CID139269328
Molecular FormulaC25H30N10O4S
Molecular Weight566.65 g/mol
Exact Mass566.22
IUPAC Name(2S)-N-[2-[2-(diethylamino)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide
SMILESCCN(CC)c1ncc(-c2nc(NC(=O)[C@H](C)N3C=NC4C3C(=O)N(Cc3cc(C)on3)C(=O)N4C)cs2)cn1
InChIInChI=1S/C25H30N10O4S/c1-6-33(7-2)24-26-9-16(10-27-24)22-30-18(12-40-22)29-21(36)15(4)35-13-28-20-19(35)23(37)34(25(38)32(20)5)11-17-8-14(3)39-31-17/h8-10,12-13,15,19-20H,6-7,11H2,1-5H3,(H,29,36)/t15-,19?,20?/m0/s1
InChIKeyMVAPCMRJPFDXJO-VMEOHVCESA-N
XLogP2.20
TPSA153.26 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (2S)-N-[2-[2-(diethylamino)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-(diethylamino)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide?
The IUPAC name of (2S)-N-[2-[2-(diethylamino)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide (CID 139269328) is (2S)-N-[2-[2-(diethylamino)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[2-[2-(diethylamino)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[2-[2-(diethylamino)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide is CCN(CC)c1ncc(-c2nc(NC(=O)[C@H](C)N3C=NC4C3C(=O)N(Cc3cc(C)on3)C(=O)N4C)cs2)cn1.
What is the InChIKey of (2S)-N-[2-[2-(diethylamino)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide?
The InChIKey is MVAPCMRJPFDXJO-VMEOHVCESA-N. The full InChI is InChI=1S/C25H30N10O4S/c1-6-33(7-2)24-26-9-16(10-27-24)22-30-18(12-40-22)29-21(36)15(4)35-13-28-20-19(35)23(37)34(25(38)32(20)5)11-17-8-14(3)39-31-17/h8-10,12-13,15,19-20H,6-7,11H2,1-5H3,(H,29,36)/t15-,19?,20?/m0/s1.
What are the key properties of (2S)-N-[2-[2-(diethylamino)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide?
(2S)-N-[2-[2-(diethylamino)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide has a molecular weight of 566.65 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[2-(diethylamino)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide is sourced from PubChem (CID 139269328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).