2-[(2S)-1-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C26H29N5O2S — CID 163256484

IUPAC2-[(2S)-1-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1cccc2cccc(C3Cc4nc(S(C)=O)nc(N5CCN(C)[C@@H](CC#N)C5)c4CO3)c12
InChIInChI=1S/C26H29N5O2S/c1-17-6-4-7-18-8-5-9-20(24(17)18)23-14-22-21(16-33-23)25(29-26(28-22)34(3)32)31-13-12-30(2)19(15-31)10-11-27/h4-9,19,23H,10,12-16H2,1-3H3/t19-,23?,34?/m0/s1
InChIKeyPETDMKAXWJYBPW-GFVLDEGVSA-N
MW475.62 g/mol
LogP3.52
Rot. Bonds4

About 2-[(2S)-1-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 163256484) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 2-[(2S)-1-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-1-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID163256484
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name2-[(2S)-1-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1cccc2cccc(C3Cc4nc(S(C)=O)nc(N5CCN(C)[C@@H](CC#N)C5)c4CO3)c12
InChIInChI=1S/C26H29N5O2S/c1-17-6-4-7-18-8-5-9-20(24(17)18)23-14-22-21(16-33-23)25(29-26(28-22)34(3)32)31-13-12-30(2)19(15-31)10-11-27/h4-9,19,23H,10,12-16H2,1-3H3/t19-,23?,34?/m0/s1
InChIKeyPETDMKAXWJYBPW-GFVLDEGVSA-N
XLogP3.52
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-1-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 163256484) is 2-[(2S)-1-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-1-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-1-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is Cc1cccc2cccc(C3Cc4nc(S(C)=O)nc(N5CCN(C)[C@@H](CC#N)C5)c4CO3)c12.
What is the InChIKey of 2-[(2S)-1-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is PETDMKAXWJYBPW-GFVLDEGVSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-17-6-4-7-18-8-5-9-20(24(17)18)23-14-22-21(16-33-23)25(29-26(28-22)34(3)32)31-13-12-30(2)19(15-31)10-11-27/h4-9,19,23H,10,12-16H2,1-3H3/t19-,23?,34?/m0/s1.
What are the key properties of 2-[(2S)-1-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-1-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 475.62 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 163256484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).