2-[(2S)-4-[(4S)-2'-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H40N6O3 — CID 171904193

IUPAC2-[(2S)-4-[(4S)-2'-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OCC3(CN(C)C)CC3)nc3c2CC[C@]2(CCCc4ccccc42)O3)C[C@@H]1CC#N
InChIInChI=1S/C32H40N6O3/c1-4-27(39)38-19-18-37(20-24(38)12-17-33)28-25-11-14-32(13-7-9-23-8-5-6-10-26(23)32)41-29(25)35-30(34-28)40-22-31(15-16-31)21-36(2)3/h4-6,8,10,24H,1,7,9,11-16,18-22H2,2-3H3/t24-,32-/m0/s1
InChIKeyBZNKSZJYWNCYDL-BNHRFMORSA-N
MW556.71 g/mol
LogP3.87
Rot. Bonds8

About 2-[(2S)-4-[(4S)-2'-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[(4S)-2'-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 171904193) has the molecular formula C32H40N6O3 and a molecular weight of 556.71 g/mol. Its IUPAC name is 2-[(2S)-4-[(4S)-2'-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[(4S)-2'-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID171904193
Molecular FormulaC32H40N6O3
Molecular Weight556.71 g/mol
Exact Mass556.32
IUPAC Name2-[(2S)-4-[(4S)-2'-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OCC3(CN(C)C)CC3)nc3c2CC[C@]2(CCCc4ccccc42)O3)C[C@@H]1CC#N
InChIInChI=1S/C32H40N6O3/c1-4-27(39)38-19-18-37(20-24(38)12-17-33)28-25-11-14-32(13-7-9-23-8-5-6-10-26(23)32)41-29(25)35-30(34-28)40-22-31(15-16-31)21-36(2)3/h4-6,8,10,24H,1,7,9,11-16,18-22H2,2-3H3/t24-,32-/m0/s1
InChIKeyBZNKSZJYWNCYDL-BNHRFMORSA-N
XLogP3.87
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2S)-4-[(4S)-2'-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(4S)-2'-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[(4S)-2'-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 171904193) is 2-[(2S)-4-[(4S)-2'-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[(4S)-2'-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[(4S)-2'-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC3(CN(C)C)CC3)nc3c2CC[C@]2(CCCc4ccccc42)O3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[(4S)-2'-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is BZNKSZJYWNCYDL-BNHRFMORSA-N. The full InChI is InChI=1S/C32H40N6O3/c1-4-27(39)38-19-18-37(20-24(38)12-17-33)28-25-11-14-32(13-7-9-23-8-5-6-10-26(23)32)41-29(25)35-30(34-28)40-22-31(15-16-31)21-36(2)3/h4-6,8,10,24H,1,7,9,11-16,18-22H2,2-3H3/t24-,32-/m0/s1.
What are the key properties of 2-[(2S)-4-[(4S)-2'-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[(4S)-2'-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 556.71 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[(4S)-2'-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 171904193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).