N-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide

C32H32N6O3S — CID 135327877

IUPACN-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide
SMILESCc1cc(NS(=O)(=O)Cc2ccccc2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C32H32N6O3S/c1-22-19-29(38-42(39,40)21-23-9-3-2-4-10-23)25-12-5-6-13-26(25)30(22)41-31-27(14-8-17-34-31)28-15-18-35-32(37-28)36-24-11-7-16-33-20-24/h2-6,8-10,12-15,17-19,24,33,38H,7,11,16,20-21H2,1H3,(H,35,36,37)/t24-/m0/s1
InChIKeyLZRZUYWPMTWBDJ-DEOSSOPVSA-N
MW580.71 g/mol
LogP5.90
Rot. Bonds9

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

N-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide (PubChem CID 135327877) has the molecular formula C32H32N6O3S and a molecular weight of 580.71 g/mol. Its IUPAC name is N-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide
PubChem CID135327877
Molecular FormulaC32H32N6O3S
Molecular Weight580.71 g/mol
Exact Mass580.23
IUPAC NameN-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide
SMILESCc1cc(NS(=O)(=O)Cc2ccccc2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C32H32N6O3S/c1-22-19-29(38-42(39,40)21-23-9-3-2-4-10-23)25-12-5-6-13-26(25)30(22)41-31-27(14-8-17-34-31)28-15-18-35-32(37-28)36-24-11-7-16-33-20-24/h2-6,8-10,12-15,17-19,24,33,38H,7,11,16,20-21H2,1H3,(H,35,36,37)/t24-/m0/s1
InChIKeyLZRZUYWPMTWBDJ-DEOSSOPVSA-N
XLogP5.90
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide (CID 135327877) is N-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide is Cc1cc(NS(=O)(=O)Cc2ccccc2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.
What is the InChIKey of N-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide?
The InChIKey is LZRZUYWPMTWBDJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H32N6O3S/c1-22-19-29(38-42(39,40)21-23-9-3-2-4-10-23)25-12-5-6-13-26(25)30(22)41-31-27(14-8-17-34-31)28-15-18-35-32(37-28)36-24-11-7-16-33-20-24/h2-6,8-10,12-15,17-19,24,33,38H,7,11,16,20-21H2,1H3,(H,35,36,37)/t24-/m0/s1.
What are the key properties of N-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide?
N-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide has a molecular weight of 580.71 g/mol, XLogP of 5.90, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 135327877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).