2-[[4-(4-hydroxypiperidin-1-yl)sulfinylthiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C23H26N6O3S2 — CID 145382365

IUPAC2-[[4-(4-hydroxypiperidin-1-yl)sulfinylthiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3cc(S(=O)N4CCC(O)CC4)cs3)nc1N2C
InChIInChI=1S/C23H26N6O3S2/c1-14-4-5-18-17(10-14)22(31)28(3)19-12-24-23(26-21(19)27(18)2)25-20-11-16(13-33-20)34(32)29-8-6-15(30)7-9-29/h4-5,10-13,15,30H,6-9H2,1-3H3,(H,24,25,26)
InChIKeyKKMAYDIUGMJKHR-UHFFFAOYSA-N
MW498.63 g/mol
LogP3.43
Rot. Bonds4

About 2-[[4-(4-hydroxypiperidin-1-yl)sulfinylthiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[[4-(4-hydroxypiperidin-1-yl)sulfinylthiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 145382365) has the molecular formula C23H26N6O3S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-[[4-(4-hydroxypiperidin-1-yl)sulfinylthiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[[4-(4-hydroxypiperidin-1-yl)sulfinylthiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID145382365
Molecular FormulaC23H26N6O3S2
Molecular Weight498.63 g/mol
Exact Mass498.15
IUPAC Name2-[[4-(4-hydroxypiperidin-1-yl)sulfinylthiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3cc(S(=O)N4CCC(O)CC4)cs3)nc1N2C
InChIInChI=1S/C23H26N6O3S2/c1-14-4-5-18-17(10-14)22(31)28(3)19-12-24-23(26-21(19)27(18)2)25-20-11-16(13-33-20)34(32)29-8-6-15(30)7-9-29/h4-5,10-13,15,30H,6-9H2,1-3H3,(H,24,25,26)
InChIKeyKKMAYDIUGMJKHR-UHFFFAOYSA-N
XLogP3.43
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

PI3Kdelta/gamma-IN-1
CID 132005225
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 4
CID 57340653
2-[4-(4-Hydroxypiperidin-1-yl)sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 132005224
5,8,11-Trimethyl-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 132005248
5,11-Dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 86270239
2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 90431812
2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 132005278
5,8,11-Trimethyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 132005280
2-[3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 132005281
2-[[4-(4-Hydroxypiperidin-1-yl)sulfonyl-2-pyridinyl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 132005284
2-[[3-(4-Hydroxypiperidin-1-yl)sulfonyl-1-bicyclo[1.1.1]pentanyl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 132005319
2-[[4-(4-Hydroxypiperidin-1-yl)sulfonylthiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 132005321

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-hydroxypiperidin-1-yl)sulfinylthiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[[4-(4-hydroxypiperidin-1-yl)sulfinylthiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 145382365) is 2-[[4-(4-hydroxypiperidin-1-yl)sulfinylthiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[[4-(4-hydroxypiperidin-1-yl)sulfinylthiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[[4-(4-hydroxypiperidin-1-yl)sulfinylthiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is Cc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3cc(S(=O)N4CCC(O)CC4)cs3)nc1N2C.
What is the InChIKey of 2-[[4-(4-hydroxypiperidin-1-yl)sulfinylthiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is KKMAYDIUGMJKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S2/c1-14-4-5-18-17(10-14)22(31)28(3)19-12-24-23(26-21(19)27(18)2)25-20-11-16(13-33-20)34(32)29-8-6-15(30)7-9-29/h4-5,10-13,15,30H,6-9H2,1-3H3,(H,24,25,26).
What are the key properties of 2-[[4-(4-hydroxypiperidin-1-yl)sulfinylthiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[[4-(4-hydroxypiperidin-1-yl)sulfinylthiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 498.63 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-hydroxypiperidin-1-yl)sulfinylthiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 145382365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).