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

C32H30N8O — CID 118721238

IUPACN-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine
SMILESCc1cc(Nc2nc3ccccc3[nH]2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C32H30N8O/c1-20-18-28(40-32-38-26-12-4-5-13-27(26)39-32)22-9-2-3-10-23(22)29(20)41-30-24(11-7-16-34-30)25-14-17-35-31(37-25)36-21-8-6-15-33-19-21/h2-5,7,9-14,16-18,21,33H,6,8,15,19H2,1H3,(H,35,36,37)(H2,38,39,40)/t21-/m0/s1
InChIKeyUMVDHPFXGXTJAT-NRFANRHFSA-N
MW542.65 g/mol
LogP6.58
Rot. Bonds7

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

N-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine (PubChem CID 118721238) has the molecular formula C32H30N8O and a molecular weight of 542.65 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]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine
PubChem CID118721238
Molecular FormulaC32H30N8O
Molecular Weight542.65 g/mol
Exact Mass542.25
IUPAC NameN-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine
SMILESCc1cc(Nc2nc3ccccc3[nH]2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C32H30N8O/c1-20-18-28(40-32-38-26-12-4-5-13-27(26)39-32)22-9-2-3-10-23(22)29(20)41-30-24(11-7-16-34-30)25-14-17-35-31(37-25)36-21-8-6-15-33-19-21/h2-5,7,9-14,16-18,21,33H,6,8,15,19H2,1H3,(H,35,36,37)(H2,38,39,40)/t21-/m0/s1
InChIKeyUMVDHPFXGXTJAT-NRFANRHFSA-N
XLogP6.58
TPSA112.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 56.58
H-Bond Donors ≤ 54
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]-1H-benzimidazol-2-amine?
The IUPAC name of N-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine (CID 118721238) is N-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine.
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]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine is Cc1cc(Nc2nc3ccccc3[nH]2)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]-1H-benzimidazol-2-amine?
The InChIKey is UMVDHPFXGXTJAT-NRFANRHFSA-N. The full InChI is InChI=1S/C32H30N8O/c1-20-18-28(40-32-38-26-12-4-5-13-27(26)39-32)22-9-2-3-10-23(22)29(20)41-30-24(11-7-16-34-30)25-14-17-35-31(37-25)36-21-8-6-15-33-19-21/h2-5,7,9-14,16-18,21,33H,6,8,15,19H2,1H3,(H,35,36,37)(H2,38,39,40)/t21-/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]-1H-benzimidazol-2-amine?
N-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine has a molecular weight of 542.65 g/mol, XLogP of 6.58, 7 rotatable bonds, 4 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]-1H-benzimidazol-2-amine is sourced from PubChem (CID 118721238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).