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

C27H28N6O3 — CID 155289263

IUPACmethyl N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]carbamate
SMILESCOC(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc12
InChIInChI=1S/C27H28N6O3/c1-17-10-11-19-20(7-3-9-22(19)33-27(34)35-2)24(17)36-25-21(8-5-14-29-25)23-12-15-30-26(32-23)31-18-6-4-13-28-16-18/h3,5,7-12,14-15,18,28H,4,6,13,16H2,1-2H3,(H,33,34)(H,30,31,32)/t18-/m0/s1
InChIKeyFMMZPTONJKUBJE-SFHVURJKSA-N
MW484.56 g/mol
LogP5.13
Rot. Bonds6

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

methyl N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]carbamate (PubChem CID 155289263) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is methyl N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]carbamate
PubChem CID155289263
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Namemethyl N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]carbamate
SMILESCOC(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc12
InChIInChI=1S/C27H28N6O3/c1-17-10-11-19-20(7-3-9-22(19)33-27(34)35-2)24(17)36-25-21(8-5-14-29-25)23-12-15-30-26(32-23)31-18-6-4-13-28-16-18/h3,5,7-12,14-15,18,28H,4,6,13,16H2,1-2H3,(H,33,34)(H,30,31,32)/t18-/m0/s1
InChIKeyFMMZPTONJKUBJE-SFHVURJKSA-N
XLogP5.13
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]carbamate?
The IUPAC name of methyl N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]carbamate (CID 155289263) is methyl N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]carbamate.
What is the SMILES notation for methyl N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]carbamate?
The canonical SMILES for methyl N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]carbamate is COC(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc12.
What is the InChIKey of methyl N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]carbamate?
The InChIKey is FMMZPTONJKUBJE-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-17-10-11-19-20(7-3-9-22(19)33-27(34)35-2)24(17)36-25-21(8-5-14-29-25)23-12-15-30-26(32-23)31-18-6-4-13-28-16-18/h3,5,7-12,14-15,18,28H,4,6,13,16H2,1-2H3,(H,33,34)(H,30,31,32)/t18-/m0/s1.
What are the key properties of methyl N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]carbamate?
methyl N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]carbamate has a molecular weight of 484.56 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]carbamate is sourced from PubChem (CID 155289263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).