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

C30H32N6O2 — CID 135328110

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

trans-(1S,2S)-2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopropane-1-carboxamide (PubChem CID 135328110) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is trans-(1S,2S)-2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopropane-1-carboxamide
• PubChem CID: 135328110
• Molecular Formula: C30H32N6O2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.26
• IUPAC Name: trans-(1S,2S)-2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopropane-1-carboxamide
• SMILES: Cc1ccc2c(NC(=O)[C@H]3C[C@@H]3C)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
• InChI: InChI=1S/C30H32N6O2/c1-18-10-11-21-22(7-3-9-25(21)35-28(37)24-16-19(24)2)27(18)38-29-23(8-5-14-32-29)26-12-15-33-30(36-26)34-20-6-4-13-31-17-20/h3,5,7-12,14-15,19-20,24,31H,4,6,13,16-17H2,1-2H3,(H,35,37)(H,33,34,36)/t19-,20-,24-/m0/s1
• InChIKey: UFGFFDQDNASRKU-SKPFHBQLSA-N
• XLogP: 5.55
• TPSA: 101.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopropane-1-carboxamide (CID 135328110) is trans-(1S,2S)-2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopropane-1-carboxamide is Cc1ccc2c(NC(=O)[C@H]3C[C@@H]3C)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.

What is the InChIKey of trans-(1S,2S)-2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopropane-1-carboxamide?

The InChIKey is UFGFFDQDNASRKU-SKPFHBQLSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-18-10-11-21-22(7-3-9-25(21)35-28(37)24-16-19(24)2)27(18)38-29-23(8-5-14-32-29)26-12-15-33-30(36-26)34-20-6-4-13-31-17-20/h3,5,7-12,14-15,19-20,24,31H,4,6,13,16-17H2,1-2H3,(H,35,37)(H,33,34,36)/t19-,20-,24-/m0/s1.

What are the key properties of trans-(1S,2S)-2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopropane-1-carboxamide?

trans-(1S,2S)-2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopropane-1-carboxamide has a molecular weight of 508.63 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 135328110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).