4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide

C29H35N7O2 — CID 163374704

IUPAC4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide
SMILESC[C@H](CN(C)C)NC(=O)c1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CCC(c1cccc3ccccc13)O2
InChIInChI=1S/C29H35N7O2/c1-19(17-35(2)3)32-28(37)26-33-27(36-16-15-31-21(18-36)13-14-30)24-11-12-25(38-29(24)34-26)23-10-6-8-20-7-4-5-9-22(20)23/h4-10,19,21,25,31H,11-13,15-18H2,1-3H3,(H,32,37)/t19-,21+,25?/m1/s1
InChIKeyRGRACBWFZNHLIU-NHJXTLMQSA-N
MW513.65 g/mol
LogP3.07
Rot. Bonds7

About 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide

4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide (PubChem CID 163374704) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide
PubChem CID163374704
Molecular FormulaC29H35N7O2
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC Name4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide
SMILESC[C@H](CN(C)C)NC(=O)c1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CCC(c1cccc3ccccc13)O2
InChIInChI=1S/C29H35N7O2/c1-19(17-35(2)3)32-28(37)26-33-27(36-16-15-31-21(18-36)13-14-30)24-11-12-25(38-29(24)34-26)23-10-6-8-20-7-4-5-9-22(20)23/h4-10,19,21,25,31H,11-13,15-18H2,1-3H3,(H,32,37)/t19-,21+,25?/m1/s1
InChIKeyRGRACBWFZNHLIU-NHJXTLMQSA-N
XLogP3.07
TPSA106.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide (CID 163374704) is 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide is C[C@H](CN(C)C)NC(=O)c1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CCC(c1cccc3ccccc13)O2.
What is the InChIKey of 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is RGRACBWFZNHLIU-NHJXTLMQSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-19(17-35(2)3)32-28(37)26-33-27(36-16-15-31-21(18-36)13-14-30)24-11-12-25(38-29(24)34-26)23-10-6-8-20-7-4-5-9-22(20)23/h4-10,19,21,25,31H,11-13,15-18H2,1-3H3,(H,32,37)/t19-,21+,25?/m1/s1.
What are the key properties of 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide?
4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 513.65 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 163374704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).