2-cyclopropyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide

C30H34N6O3S — CID 135326861

IUPAC2-cyclopropyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide
SMILESCc1ccc2c(NS(=O)(=O)CCC3CC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C30H34N6O3S/c1-20-9-12-23-24(6-2-8-27(23)36-40(37,38)18-14-21-10-11-21)28(20)39-29-25(7-4-16-32-29)26-13-17-33-30(35-26)34-22-5-3-15-31-19-22/h2,4,6-9,12-13,16-17,21-22,31,36H,3,5,10-11,14-15,18-19H2,1H3,(H,33,34,35)/t22-/m0/s1
InChIKeySCAJMLPNGMETQW-QFIPXVFZSA-N
MW558.71 g/mol
LogP5.50
Rot. Bonds10

About 2-cyclopropyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide

2-cyclopropyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide (PubChem CID 135326861) has the molecular formula C30H34N6O3S and a molecular weight of 558.71 g/mol. Its IUPAC name is 2-cyclopropyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide
PubChem CID135326861
Molecular FormulaC30H34N6O3S
Molecular Weight558.71 g/mol
Exact Mass558.24
IUPAC Name2-cyclopropyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide
SMILESCc1ccc2c(NS(=O)(=O)CCC3CC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C30H34N6O3S/c1-20-9-12-23-24(6-2-8-27(23)36-40(37,38)18-14-21-10-11-21)28(20)39-29-25(7-4-16-32-29)26-13-17-33-30(35-26)34-22-5-3-15-31-19-22/h2,4,6-9,12-13,16-17,21-22,31,36H,3,5,10-11,14-15,18-19H2,1H3,(H,33,34,35)/t22-/m0/s1
InChIKeySCAJMLPNGMETQW-QFIPXVFZSA-N
XLogP5.50
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.71
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide?
The IUPAC name of 2-cyclopropyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide (CID 135326861) is 2-cyclopropyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide.
What is the SMILES notation for 2-cyclopropyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide?
The canonical SMILES for 2-cyclopropyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide is Cc1ccc2c(NS(=O)(=O)CCC3CC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.
What is the InChIKey of 2-cyclopropyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide?
The InChIKey is SCAJMLPNGMETQW-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H34N6O3S/c1-20-9-12-23-24(6-2-8-27(23)36-40(37,38)18-14-21-10-11-21)28(20)39-29-25(7-4-16-32-29)26-13-17-33-30(35-26)34-22-5-3-15-31-19-22/h2,4,6-9,12-13,16-17,21-22,31,36H,3,5,10-11,14-15,18-19H2,1H3,(H,33,34,35)/t22-/m0/s1.
What are the key properties of 2-cyclopropyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide?
2-cyclopropyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide has a molecular weight of 558.71 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide is sourced from PubChem (CID 135326861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).