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

C31H28N8O — CID 118721235

IUPACN-[4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine
SMILESc1cnc(Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)c(-c2ccnc(N[C@H]3CCCNC3)n2)c1
InChIInChI=1S/C31H28N8O/c1-2-9-22-21(8-1)24(37-31-38-26-11-3-4-12-27(26)39-31)13-14-28(22)40-29-23(10-6-17-33-29)25-15-18-34-30(36-25)35-20-7-5-16-32-19-20/h1-4,6,8-15,17-18,20,32H,5,7,16,19H2,(H,34,35,36)(H2,37,38,39)/t20-/m0/s1
InChIKeyDSBYFQXQZZQAFZ-FQEVSTJZSA-N
MW528.62 g/mol
LogP6.27
Rot. Bonds7

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

N-[4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine (PubChem CID 118721235) has the molecular formula C31H28N8O and a molecular weight of 528.62 g/mol. Its IUPAC name is N-[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-[4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine
PubChem CID118721235
Molecular FormulaC31H28N8O
Molecular Weight528.62 g/mol
Exact Mass528.24
IUPAC NameN-[4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine
SMILESc1cnc(Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)c(-c2ccnc(N[C@H]3CCCNC3)n2)c1
InChIInChI=1S/C31H28N8O/c1-2-9-22-21(8-1)24(37-31-38-26-11-3-4-12-27(26)39-31)13-14-28(22)40-29-23(10-6-17-33-29)25-15-18-34-30(36-25)35-20-7-5-16-32-19-20/h1-4,6,8-15,17-18,20,32H,5,7,16,19H2,(H,34,35,36)(H2,37,38,39)/t20-/m0/s1
InChIKeyDSBYFQXQZZQAFZ-FQEVSTJZSA-N
XLogP6.27
TPSA112.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[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-[4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine (CID 118721235) is N-[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-[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-[4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine is c1cnc(Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)c(-c2ccnc(N[C@H]3CCCNC3)n2)c1.
What is the InChIKey of N-[4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine?
The InChIKey is DSBYFQXQZZQAFZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H28N8O/c1-2-9-22-21(8-1)24(37-31-38-26-11-3-4-12-27(26)39-31)13-14-28(22)40-29-23(10-6-17-33-29)25-15-18-34-30(36-25)35-20-7-5-16-32-19-20/h1-4,6,8-15,17-18,20,32H,5,7,16,19H2,(H,34,35,36)(H2,37,38,39)/t20-/m0/s1.
What are the key properties of N-[4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine?
N-[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 528.62 g/mol, XLogP of 6.27, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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 118721235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).