2-[(3R)-piperidin-3-yl]-4-[[4-(3-pyridin-3-ylmorpholin-4-yl)pyrimidin-2-yl]amino]benzamide

C25H29N7O2 — CID 172533621

IUPAC2-[(3R)-piperidin-3-yl]-4-[[4-(3-pyridin-3-ylmorpholin-4-yl)pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2nccc(N3CCOCC3c3cccnc3)n2)cc1[C@H]1CCCNC1
InChIInChI=1S/C25H29N7O2/c26-24(33)20-6-5-19(13-21(20)17-3-1-8-27-14-17)30-25-29-10-7-23(31-25)32-11-12-34-16-22(32)18-4-2-9-28-15-18/h2,4-7,9-10,13,15,17,22,27H,1,3,8,11-12,14,16H2,(H2,26,33)(H,29,30,31)/t17-,22?/m0/s1
InChIKeyDDNKFSGWSWWALS-LBOXEOMUSA-N
MW459.55 g/mol
LogP2.76
Rot. Bonds6

About 2-[(3R)-piperidin-3-yl]-4-[[4-(3-pyridin-3-ylmorpholin-4-yl)pyrimidin-2-yl]amino]benzamide

2-[(3R)-piperidin-3-yl]-4-[[4-(3-pyridin-3-ylmorpholin-4-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 172533621) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[(3R)-piperidin-3-yl]-4-[[4-(3-pyridin-3-ylmorpholin-4-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2-[(3R)-piperidin-3-yl]-4-[[4-(3-pyridin-3-ylmorpholin-4-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID172533621
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name2-[(3R)-piperidin-3-yl]-4-[[4-(3-pyridin-3-ylmorpholin-4-yl)pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2nccc(N3CCOCC3c3cccnc3)n2)cc1[C@H]1CCCNC1
InChIInChI=1S/C25H29N7O2/c26-24(33)20-6-5-19(13-21(20)17-3-1-8-27-14-17)30-25-29-10-7-23(31-25)32-11-12-34-16-22(32)18-4-2-9-28-15-18/h2,4-7,9-10,13,15,17,22,27H,1,3,8,11-12,14,16H2,(H2,26,33)(H,29,30,31)/t17-,22?/m0/s1
InChIKeyDDNKFSGWSWWALS-LBOXEOMUSA-N
XLogP2.76
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-piperidin-3-yl]-4-[[4-(3-pyridin-3-ylmorpholin-4-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 2-[(3R)-piperidin-3-yl]-4-[[4-(3-pyridin-3-ylmorpholin-4-yl)pyrimidin-2-yl]amino]benzamide (CID 172533621) is 2-[(3R)-piperidin-3-yl]-4-[[4-(3-pyridin-3-ylmorpholin-4-yl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 2-[(3R)-piperidin-3-yl]-4-[[4-(3-pyridin-3-ylmorpholin-4-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 2-[(3R)-piperidin-3-yl]-4-[[4-(3-pyridin-3-ylmorpholin-4-yl)pyrimidin-2-yl]amino]benzamide is NC(=O)c1ccc(Nc2nccc(N3CCOCC3c3cccnc3)n2)cc1[C@H]1CCCNC1.
What is the InChIKey of 2-[(3R)-piperidin-3-yl]-4-[[4-(3-pyridin-3-ylmorpholin-4-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is DDNKFSGWSWWALS-LBOXEOMUSA-N. The full InChI is InChI=1S/C25H29N7O2/c26-24(33)20-6-5-19(13-21(20)17-3-1-8-27-14-17)30-25-29-10-7-23(31-25)32-11-12-34-16-22(32)18-4-2-9-28-15-18/h2,4-7,9-10,13,15,17,22,27H,1,3,8,11-12,14,16H2,(H2,26,33)(H,29,30,31)/t17-,22?/m0/s1.
What are the key properties of 2-[(3R)-piperidin-3-yl]-4-[[4-(3-pyridin-3-ylmorpholin-4-yl)pyrimidin-2-yl]amino]benzamide?
2-[(3R)-piperidin-3-yl]-4-[[4-(3-pyridin-3-ylmorpholin-4-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 459.55 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-piperidin-3-yl]-4-[[4-(3-pyridin-3-ylmorpholin-4-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 172533621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).