2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[4-(dimethylamino)-2-methylidenebutoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C33H36ClF2N7O2 — CID 139455420

IUPAC2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[4-(dimethylamino)-2-methylidenebutoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(CCN(C)C)COc1nc2c(c(N3CCN(C(=O)C(=C)F)[C@@H](CC#N)C3)n1)CCN(c1cccc3ccc(F)c(Cl)c13)C2
InChIInChI=1S/C33H36ClF2N7O2/c1-21(11-14-40(3)4)20-45-33-38-27-19-41(28-7-5-6-23-8-9-26(36)30(34)29(23)28)15-12-25(27)31(39-33)42-16-17-43(32(44)22(2)35)24(18-42)10-13-37/h5-9,24H,1-2,10-12,14-20H2,3-4H3/t24-/m0/s1
InChIKeyZEAIEHXNUYGVCT-DEOSSOPVSA-N
MW636.15 g/mol
LogP5.29
Rot. Bonds10

About 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[4-(dimethylamino)-2-methylidenebutoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[4-(dimethylamino)-2-methylidenebutoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 139455420) has the molecular formula C33H36ClF2N7O2 and a molecular weight of 636.15 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[4-(dimethylamino)-2-methylidenebutoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[4-(dimethylamino)-2-methylidenebutoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID139455420
Molecular FormulaC33H36ClF2N7O2
Molecular Weight636.15 g/mol
Exact Mass635.26
IUPAC Name2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[4-(dimethylamino)-2-methylidenebutoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(CCN(C)C)COc1nc2c(c(N3CCN(C(=O)C(=C)F)[C@@H](CC#N)C3)n1)CCN(c1cccc3ccc(F)c(Cl)c13)C2
InChIInChI=1S/C33H36ClF2N7O2/c1-21(11-14-40(3)4)20-45-33-38-27-19-41(28-7-5-6-23-8-9-26(36)30(34)29(23)28)15-12-25(27)31(39-33)42-16-17-43(32(44)22(2)35)24(18-42)10-13-37/h5-9,24H,1-2,10-12,14-20H2,3-4H3/t24-/m0/s1
InChIKeyZEAIEHXNUYGVCT-DEOSSOPVSA-N
XLogP5.29
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.15
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[4-(dimethylamino)-2-methylidenebutoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[4-(dimethylamino)-2-methylidenebutoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 139455420) is 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[4-(dimethylamino)-2-methylidenebutoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[4-(dimethylamino)-2-methylidenebutoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[4-(dimethylamino)-2-methylidenebutoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(CCN(C)C)COc1nc2c(c(N3CCN(C(=O)C(=C)F)[C@@H](CC#N)C3)n1)CCN(c1cccc3ccc(F)c(Cl)c13)C2.
What is the InChIKey of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[4-(dimethylamino)-2-methylidenebutoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is ZEAIEHXNUYGVCT-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H36ClF2N7O2/c1-21(11-14-40(3)4)20-45-33-38-27-19-41(28-7-5-6-23-8-9-26(36)30(34)29(23)28)15-12-25(27)31(39-33)42-16-17-43(32(44)22(2)35)24(18-42)10-13-37/h5-9,24H,1-2,10-12,14-20H2,3-4H3/t24-/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[4-(dimethylamino)-2-methylidenebutoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[4-(dimethylamino)-2-methylidenebutoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 636.15 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[4-(dimethylamino)-2-methylidenebutoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 139455420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).