2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide

C23H35N5O2 — CID 59625584

IUPAC2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide
SMILESCC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)[C@H]1CCCNC1
InChIInChI=1S/C23H35N5O2/c1-16(2)15-28(17-8-6-10-24-12-17)21(29)19-14-26-22(23(3,4)5)27-20(19)25-13-18-9-7-11-30-18/h7,9,11,14,16-17,24H,6,8,10,12-13,15H2,1-5H3,(H,25,26,27)/t17-/m0/s1
InChIKeyRRLGPXVRIYOXIU-KRWDZBQOSA-N
MW413.57 g/mol
LogP3.83
Rot. Bonds7

About 2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide

2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide (PubChem CID 59625584) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide
PubChem CID59625584
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC Name2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide
SMILESCC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)[C@H]1CCCNC1
InChIInChI=1S/C23H35N5O2/c1-16(2)15-28(17-8-6-10-24-12-17)21(29)19-14-26-22(23(3,4)5)27-20(19)25-13-18-9-7-11-30-18/h7,9,11,14,16-17,24H,6,8,10,12-13,15H2,1-5H3,(H,25,26,27)/t17-/m0/s1
InChIKeyRRLGPXVRIYOXIU-KRWDZBQOSA-N
XLogP3.83
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide (CID 59625584) is 2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide is CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)[C@H]1CCCNC1.
What is the InChIKey of 2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide?
The InChIKey is RRLGPXVRIYOXIU-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-16(2)15-28(17-8-6-10-24-12-17)21(29)19-14-26-22(23(3,4)5)27-20(19)25-13-18-9-7-11-30-18/h7,9,11,14,16-17,24H,6,8,10,12-13,15H2,1-5H3,(H,25,26,27)/t17-/m0/s1.
What are the key properties of 2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide?
2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide has a molecular weight of 413.57 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 59625584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).