1-[(3S)-3-[4-[[4-methyl-6-[6-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]oxy-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-8-yl]-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

C40H35F3N12O4 — CID 156532238

IUPAC1-[(3S)-3-[4-[[4-methyl-6-[6-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]oxy-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-8-yl]-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4cc(C)cc(-c5cc(O[C@H]6CCN(C(=O)C=C)C6)nc6c(Nc7cc(C(F)(F)F)ccn7)ncnc56)n4)c3n2)C1
InChIInChI=1S/C40H35F3N12O4/c1-4-33(56)54-12-9-24(18-54)58-31-7-6-27-36(52-31)38(47-20-45-27)51-30-15-22(3)14-28(49-30)26-17-32(59-25-10-13-55(19-25)34(57)5-2)53-37-35(26)46-21-48-39(37)50-29-16-23(8-11-44-29)40(41,42)43/h4-8,11,14-17,20-21,24-25H,1-2,9-10,12-13,18-19H2,3H3,(H,44,46,48,50)(H,45,47,49,51)/t24-,25-/m0/s1
InChIKeySZCUGJASAAXAJD-DQEYMECFSA-N
MW804.79 g/mol
LogP5.97
Rot. Bonds11

About 1-[(3S)-3-[4-[[4-methyl-6-[6-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]oxy-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-8-yl]-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[4-[[4-methyl-6-[6-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]oxy-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-8-yl]-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 156532238) has the molecular formula C40H35F3N12O4 and a molecular weight of 804.79 g/mol. Its IUPAC name is 1-[(3S)-3-[4-[[4-methyl-6-[6-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]oxy-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-8-yl]-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[4-[[4-methyl-6-[6-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]oxy-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-8-yl]-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID156532238
Molecular FormulaC40H35F3N12O4
Molecular Weight804.79 g/mol
Exact Mass804.29
IUPAC Name1-[(3S)-3-[4-[[4-methyl-6-[6-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]oxy-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-8-yl]-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4cc(C)cc(-c5cc(O[C@H]6CCN(C(=O)C=C)C6)nc6c(Nc7cc(C(F)(F)F)ccn7)ncnc56)n4)c3n2)C1
InChIInChI=1S/C40H35F3N12O4/c1-4-33(56)54-12-9-24(18-54)58-31-7-6-27-36(52-31)38(47-20-45-27)51-30-15-22(3)14-28(49-30)26-17-32(59-25-10-13-55(19-25)34(57)5-2)53-37-35(26)46-21-48-39(37)50-29-16-23(8-11-44-29)40(41,42)43/h4-8,11,14-17,20-21,24-25H,1-2,9-10,12-13,18-19H2,3H3,(H,44,46,48,50)(H,45,47,49,51)/t24-,25-/m0/s1
InChIKeySZCUGJASAAXAJD-DQEYMECFSA-N
XLogP5.97
TPSA186.26 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.79
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[(3S)-3-[4-[[4-methyl-6-[6-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]oxy-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-8-yl]-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-[[4-methyl-6-[6-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]oxy-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-8-yl]-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[4-[[4-methyl-6-[6-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]oxy-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-8-yl]-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (CID 156532238) is 1-[(3S)-3-[4-[[4-methyl-6-[6-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]oxy-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-8-yl]-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[4-[[4-methyl-6-[6-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]oxy-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-8-yl]-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[4-[[4-methyl-6-[6-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]oxy-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-8-yl]-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4cc(C)cc(-c5cc(O[C@H]6CCN(C(=O)C=C)C6)nc6c(Nc7cc(C(F)(F)F)ccn7)ncnc56)n4)c3n2)C1.
What is the InChIKey of 1-[(3S)-3-[4-[[4-methyl-6-[6-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]oxy-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-8-yl]-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is SZCUGJASAAXAJD-DQEYMECFSA-N. The full InChI is InChI=1S/C40H35F3N12O4/c1-4-33(56)54-12-9-24(18-54)58-31-7-6-27-36(52-31)38(47-20-45-27)51-30-15-22(3)14-28(49-30)26-17-32(59-25-10-13-55(19-25)34(57)5-2)53-37-35(26)46-21-48-39(37)50-29-16-23(8-11-44-29)40(41,42)43/h4-8,11,14-17,20-21,24-25H,1-2,9-10,12-13,18-19H2,3H3,(H,44,46,48,50)(H,45,47,49,51)/t24-,25-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-[[4-methyl-6-[6-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]oxy-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-8-yl]-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[4-[[4-methyl-6-[6-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]oxy-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-8-yl]-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 804.79 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-[[4-methyl-6-[6-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]oxy-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-8-yl]-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156532238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).