(2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylic acid

C27H25N5O3S — CID 174225814

IUPAC(2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylic acid
SMILESCSc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCC1(O2)c2ccccc2-c2ccccc21
InChIInChI=1S/C27H25N5O3S/c1-36-25-29-23(31-14-15-32(26(33)34)17(16-31)11-13-28)20-10-12-27(35-24(20)30-25)21-8-4-2-6-18(21)19-7-3-5-9-22(19)27/h2-9,17H,10-12,14-16H2,1H3,(H,33,34)/t17-/m0/s1
InChIKeyUUJVPINWLSPQRV-KRWDZBQOSA-N
MW499.60 g/mol
LogP4.53
Rot. Bonds3

About (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylic acid

(2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylic acid (PubChem CID 174225814) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylic acid
PubChem CID174225814
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name(2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylic acid
SMILESCSc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCC1(O2)c2ccccc2-c2ccccc21
InChIInChI=1S/C27H25N5O3S/c1-36-25-29-23(31-14-15-32(26(33)34)17(16-31)11-13-28)20-10-12-27(35-24(20)30-25)21-8-4-2-6-18(21)19-7-3-5-9-22(19)27/h2-9,17H,10-12,14-16H2,1H3,(H,33,34)/t17-/m0/s1
InChIKeyUUJVPINWLSPQRV-KRWDZBQOSA-N
XLogP4.53
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylate
CID 171430072
(2S)-4-[(3R)-7-chloro-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 166665072
2-(cyanomethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175575354
benzyl (2S)-2-(cyanomethyl)-4-(5-methyl-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate
CID 171430087
(2S)-2-(cyanomethyl)-4-[2'-[3-(dimethylamino)azetidin-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazine-1-carboxylic acid
CID 174225809
4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 170310547
tert-butyl (2S)-2-(cyanomethyl)-4-(8-methyl-2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperazine-1-carboxylate
CID 167092744
benzyl (2S)-2-(cyanomethyl)-4-(2'-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate
CID 171430073
tert-butyl (2S)-2-(cyanomethyl)-4-(2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperazine-1-carboxylate
CID 167092976
2-[(2S)-4-[(4S)-2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171904196
2-[(2S)-4-[2'-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171430074
2-[(2S)-4-[(2S,3S)-2-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171904215

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylic acid (CID 174225814) is (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylic acid is CSc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCC1(O2)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylic acid?
The InChIKey is UUJVPINWLSPQRV-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-36-25-29-23(31-14-15-32(26(33)34)17(16-31)11-13-28)20-10-12-27(35-24(20)30-25)21-8-4-2-6-18(21)19-7-3-5-9-22(19)27/h2-9,17H,10-12,14-16H2,1H3,(H,33,34)/t17-/m0/s1.
What are the key properties of (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylic acid?
(2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylic acid has a molecular weight of 499.60 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 174225814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).