(3S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide

C26H29N5O3 — CID 57326704

IUPAC(3S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4ccc5c(c4)OCCO5)n3)C2)cc1
InChIInChI=1S/C26H29N5O3/c1-18-4-6-19(7-5-18)16-28-25(32)20-3-2-12-31(17-20)24-10-11-27-26(30-24)29-21-8-9-22-23(15-21)34-14-13-33-22/h4-11,15,20H,2-3,12-14,16-17H2,1H3,(H,28,32)(H,27,29,30)/t20-/m0/s1
InChIKeyUIISEQIERCJOIL-FQEVSTJZSA-N
MW459.55 g/mol
LogP3.83
Rot. Bonds6

About (3S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 57326704) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is (3S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID57326704
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name(3S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4ccc5c(c4)OCCO5)n3)C2)cc1
InChIInChI=1S/C26H29N5O3/c1-18-4-6-19(7-5-18)16-28-25(32)20-3-2-12-31(17-20)24-10-11-27-26(30-24)29-21-8-9-22-23(15-21)34-14-13-33-22/h4-11,15,20H,2-3,12-14,16-17H2,1H3,(H,28,32)(H,27,29,30)/t20-/m0/s1
InChIKeyUIISEQIERCJOIL-FQEVSTJZSA-N
XLogP3.83
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (CID 57326704) is (3S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is Cc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4ccc5c(c4)OCCO5)n3)C2)cc1.
What is the InChIKey of (3S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is UIISEQIERCJOIL-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-18-4-6-19(7-5-18)16-28-25(32)20-3-2-12-31(17-20)24-10-11-27-26(30-24)29-21-8-9-22-23(15-21)34-14-13-33-22/h4-11,15,20H,2-3,12-14,16-17H2,1H3,(H,28,32)(H,27,29,30)/t20-/m0/s1.
What are the key properties of (3S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 57326704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).