(E)-4-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]but-3-en-2-one

C20H31N5O4S — CID 163795284

IUPAC(E)-4-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N[C@@H]1CCC[C@@]1(C)O
InChIInChI=1S/C20H31N5O4S/c1-14(26)6-7-15-13-21-19(22-16-8-11-25(12-9-16)30(3,28)29)24-18(15)23-17-5-4-10-20(17,2)27/h6-7,13,16-17,27H,4-5,8-12H2,1-3H3,(H2,21,22,23,24)/b7-6+/t17-,20-/m1/s1
InChIKeyJUCHVLBAVNVPKL-AJWBFMOXSA-N
MW437.57 g/mol
LogP1.63
Rot. Bonds7

About (E)-4-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]but-3-en-2-one

(E)-4-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]but-3-en-2-one (PubChem CID 163795284) has the molecular formula C20H31N5O4S and a molecular weight of 437.57 g/mol. Its IUPAC name is (E)-4-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]but-3-en-2-one
PubChem CID163795284
Molecular FormulaC20H31N5O4S
Molecular Weight437.57 g/mol
Exact Mass437.21
IUPAC Name(E)-4-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N[C@@H]1CCC[C@@]1(C)O
InChIInChI=1S/C20H31N5O4S/c1-14(26)6-7-15-13-21-19(22-16-8-11-25(12-9-16)30(3,28)29)24-18(15)23-17-5-4-10-20(17,2)27/h6-7,13,16-17,27H,4-5,8-12H2,1-3H3,(H2,21,22,23,24)/b7-6+/t17-,20-/m1/s1
InChIKeyJUCHVLBAVNVPKL-AJWBFMOXSA-N
XLogP1.63
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]but-3-en-2-one
CID 163692438
cis-(1R,2R)-2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-1-methylcyclopentan-1-ol
CID 134253044
cis-(1R,2R)-2-[[6-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylcyclopentan-1-ol
CID 169076020
(E)-3-[4-[(2-methylcyclopentyl)amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 146509479
ethyl 3-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]propanoate
CID 171717304
6-acetyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253136
CID 174093131
CID 174093131
8-(2,2-dimethylcyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
CID 170267689
7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-2-amine
CID 170267694
8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(1-prop-1-en-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 166904383
8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(E)-prop-1-enyl]sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 166903983
6-methyl-7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-amine
CID 170267686

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]but-3-en-2-one (CID 163795284) is (E)-4-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]but-3-en-2-one is CC(=O)/C=C/c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N[C@@H]1CCC[C@@]1(C)O.
What is the InChIKey of (E)-4-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]but-3-en-2-one?
The InChIKey is JUCHVLBAVNVPKL-AJWBFMOXSA-N. The full InChI is InChI=1S/C20H31N5O4S/c1-14(26)6-7-15-13-21-19(22-16-8-11-25(12-9-16)30(3,28)29)24-18(15)23-17-5-4-10-20(17,2)27/h6-7,13,16-17,27H,4-5,8-12H2,1-3H3,(H2,21,22,23,24)/b7-6+/t17-,20-/m1/s1.
What are the key properties of (E)-4-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]but-3-en-2-one?
(E)-4-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]but-3-en-2-one has a molecular weight of 437.57 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]but-3-en-2-one is sourced from PubChem (CID 163795284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).