(E)-3-[4-[(2-methylcyclopentyl)amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]prop-2-enoic acid

C19H29N5O4S — CID 146509479

IUPAC(E)-3-[4-[(2-methylcyclopentyl)amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]prop-2-enoic acid
SMILESCC1CCCC1Nc1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1/C=C/C(=O)O
InChIInChI=1S/C19H29N5O4S/c1-13-4-3-5-16(13)22-18-14(6-7-17(25)26)12-20-19(23-18)21-15-8-10-24(11-9-15)29(2,27)28/h6-7,12-13,15-16H,3-5,8-11H2,1-2H3,(H,25,26)(H2,20,21,22,23)/b7-6+
InChIKeyFTWIMTCNTMXNCA-VOTSOKGWSA-N
MW423.54 g/mol
LogP2.01
Rot. Bonds7

About (E)-3-[4-[(2-methylcyclopentyl)amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]prop-2-enoic acid

(E)-3-[4-[(2-methylcyclopentyl)amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]prop-2-enoic acid (PubChem CID 146509479) has the molecular formula C19H29N5O4S and a molecular weight of 423.54 g/mol. Its IUPAC name is (E)-3-[4-[(2-methylcyclopentyl)amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2-methylcyclopentyl)amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]prop-2-enoic acid
PubChem CID146509479
Molecular FormulaC19H29N5O4S
Molecular Weight423.54 g/mol
Exact Mass423.19
IUPAC Name(E)-3-[4-[(2-methylcyclopentyl)amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]prop-2-enoic acid
SMILESCC1CCCC1Nc1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1/C=C/C(=O)O
InChIInChI=1S/C19H29N5O4S/c1-13-4-3-5-16(13)22-18-14(6-7-17(25)26)12-20-19(23-18)21-15-8-10-24(11-9-15)29(2,27)28/h6-7,12-13,15-16H,3-5,8-11H2,1-2H3,(H,25,26)(H2,20,21,22,23)/b7-6+
InChIKeyFTWIMTCNTMXNCA-VOTSOKGWSA-N
XLogP2.01
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
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
5-chloro-8-(2-methylcyclopentyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 170234389
N-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-2-amine
CID 175728686
N-(2-methylcyclopentyl)-1-methylsulfonylpiperidin-4-amine
CID 65044453
4-methyl-2-[(2-methylcyclopentyl)amino]pyrimidine-5-carboxylic acid
CID 83181541
1-[6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol
CID 170740332
N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 176901310
(E)-3-[2-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methylpyrimidin-5-yl]prop-2-enoic acid
CID 69340346
2-[8-[(1R,2S)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile
CID 134257184
6-(methoxymethyl)-8-[(1S,2R)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253069

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-methylcyclopentyl)amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2-methylcyclopentyl)amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]prop-2-enoic acid (CID 146509479) is (E)-3-[4-[(2-methylcyclopentyl)amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2-methylcyclopentyl)amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2-methylcyclopentyl)amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]prop-2-enoic acid is CC1CCCC1Nc1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-[(2-methylcyclopentyl)amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is FTWIMTCNTMXNCA-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H29N5O4S/c1-13-4-3-5-16(13)22-18-14(6-7-17(25)26)12-20-19(23-18)21-15-8-10-24(11-9-15)29(2,27)28/h6-7,12-13,15-16H,3-5,8-11H2,1-2H3,(H,25,26)(H2,20,21,22,23)/b7-6+.
What are the key properties of (E)-3-[4-[(2-methylcyclopentyl)amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]prop-2-enoic acid?
(E)-3-[4-[(2-methylcyclopentyl)amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 423.54 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-methylcyclopentyl)amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 146509479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).