(1R,3R)-1,3-bis(3,3-difluoropyrrolidin-1-yl)-1,3-bis[4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-7-yl]propan-2-one

C47H46F4N12O3S2 — CID 164581462

IUPAC(1R,3R)-1,3-bis(3,3-difluoropyrrolidin-1-yl)-1,3-bis[4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-7-yl]propan-2-one
SMILESCC1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c([C@H](C(=O)[C@@H](c3csc4c(N5CCOCC5C)nc(-c5ccnc6[nH]ccc56)nc34)N3CCC(F)(F)C3)N3CCC(F)(F)C3)csc12
InChIInChI=1S/C47H46F4N12O3S2/c1-25-19-65-17-15-62(25)44-38-33(56-42(58-44)29-5-11-54-40-27(29)3-9-52-40)31(21-67-38)35(60-13-7-46(48,49)23-60)37(64)36(61-14-8-47(50,51)24-61)32-22-68-39-34(32)57-43(30-6-12-55-41-28(30)4-10-53-41)59-45(39)63-16-18-66-20-26(63)2/h3-6,9-12,21-22,25-26,35-36H,7-8,13-20,23-24H2,1-2H3,(H,52,54)(H,53,55)/t25?,26?,35-,36-/m1/s1
InChIKeyBQHPQILMTMLMJM-VPUMOYIASA-N
MW967.09 g/mol
LogP8.27
Rot. Bonds10

About (1R,3R)-1,3-bis(3,3-difluoropyrrolidin-1-yl)-1,3-bis[4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-7-yl]propan-2-one

(1R,3R)-1,3-bis(3,3-difluoropyrrolidin-1-yl)-1,3-bis[4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-7-yl]propan-2-one (PubChem CID 164581462) has the molecular formula C47H46F4N12O3S2 and a molecular weight of 967.09 g/mol. Its IUPAC name is (1R,3R)-1,3-bis(3,3-difluoropyrrolidin-1-yl)-1,3-bis[4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-7-yl]propan-2-one.

Molecular Properties

Compound Name(1R,3R)-1,3-bis(3,3-difluoropyrrolidin-1-yl)-1,3-bis[4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-7-yl]propan-2-one
PubChem CID164581462
Molecular FormulaC47H46F4N12O3S2
Molecular Weight967.09 g/mol
Exact Mass966.32
IUPAC Name(1R,3R)-1,3-bis(3,3-difluoropyrrolidin-1-yl)-1,3-bis[4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-7-yl]propan-2-one
SMILESCC1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c([C@H](C(=O)[C@@H](c3csc4c(N5CCOCC5C)nc(-c5ccnc6[nH]ccc56)nc34)N3CCC(F)(F)C3)N3CCC(F)(F)C3)csc12
InChIInChI=1S/C47H46F4N12O3S2/c1-25-19-65-17-15-62(25)44-38-33(56-42(58-44)29-5-11-54-40-27(29)3-9-52-40)31(21-67-38)35(60-13-7-46(48,49)23-60)37(64)36(61-14-8-47(50,51)24-61)32-22-68-39-34(32)57-43(30-6-12-55-41-28(30)4-10-53-41)59-45(39)63-16-18-66-20-26(63)2/h3-6,9-12,21-22,25-26,35-36H,7-8,13-20,23-24H2,1-2H3,(H,52,54)(H,53,55)/t25?,26?,35-,36-/m1/s1
InChIKeyBQHPQILMTMLMJM-VPUMOYIASA-N
XLogP8.27
TPSA157.41 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.09
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze (1R,3R)-1,3-bis(3,3-difluoropyrrolidin-1-yl)-1,3-bis[4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-7-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1,3-bis(3,3-difluoropyrrolidin-1-yl)-1,3-bis[4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-7-yl]propan-2-one?
The IUPAC name of (1R,3R)-1,3-bis(3,3-difluoropyrrolidin-1-yl)-1,3-bis[4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-7-yl]propan-2-one (CID 164581462) is (1R,3R)-1,3-bis(3,3-difluoropyrrolidin-1-yl)-1,3-bis[4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-7-yl]propan-2-one.
What is the SMILES notation for (1R,3R)-1,3-bis(3,3-difluoropyrrolidin-1-yl)-1,3-bis[4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-7-yl]propan-2-one?
The canonical SMILES for (1R,3R)-1,3-bis(3,3-difluoropyrrolidin-1-yl)-1,3-bis[4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-7-yl]propan-2-one is CC1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c([C@H](C(=O)[C@@H](c3csc4c(N5CCOCC5C)nc(-c5ccnc6[nH]ccc56)nc34)N3CCC(F)(F)C3)N3CCC(F)(F)C3)csc12.
What is the InChIKey of (1R,3R)-1,3-bis(3,3-difluoropyrrolidin-1-yl)-1,3-bis[4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-7-yl]propan-2-one?
The InChIKey is BQHPQILMTMLMJM-VPUMOYIASA-N. The full InChI is InChI=1S/C47H46F4N12O3S2/c1-25-19-65-17-15-62(25)44-38-33(56-42(58-44)29-5-11-54-40-27(29)3-9-52-40)31(21-67-38)35(60-13-7-46(48,49)23-60)37(64)36(61-14-8-47(50,51)24-61)32-22-68-39-34(32)57-43(30-6-12-55-41-28(30)4-10-53-41)59-45(39)63-16-18-66-20-26(63)2/h3-6,9-12,21-22,25-26,35-36H,7-8,13-20,23-24H2,1-2H3,(H,52,54)(H,53,55)/t25?,26?,35-,36-/m1/s1.
What are the key properties of (1R,3R)-1,3-bis(3,3-difluoropyrrolidin-1-yl)-1,3-bis[4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-7-yl]propan-2-one?
(1R,3R)-1,3-bis(3,3-difluoropyrrolidin-1-yl)-1,3-bis[4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-7-yl]propan-2-one has a molecular weight of 967.09 g/mol, XLogP of 8.27, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1,3-bis(3,3-difluoropyrrolidin-1-yl)-1,3-bis[4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-7-yl]propan-2-one is sourced from PubChem (CID 164581462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).