2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide

C28H36N8O3 — CID 126680808

IUPAC2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCOc1ccnc2c1C(C1CCN(c3cc(C(=O)N[C@H](C)CN(C)C)nc(OCC4(C#N)CC4)n3)CC1)=NC2
InChIInChI=1S/C28H36N8O3/c1-18(15-35(2)3)32-26(37)20-13-23(34-27(33-20)39-17-28(16-29)8-9-28)36-11-6-19(7-12-36)25-24-21(14-31-25)30-10-5-22(24)38-4/h5,10,13,18-19H,6-9,11-12,14-15,17H2,1-4H3,(H,32,37)/t18-/m1/s1
InChIKeyDVQKOUOJGIJOSQ-GOSISDBHSA-N
MW532.65 g/mol
LogP2.46
Rot. Bonds10

About 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide

2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 126680808) has the molecular formula C28H36N8O3 and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide
PubChem CID126680808
Molecular FormulaC28H36N8O3
Molecular Weight532.65 g/mol
Exact Mass532.29
IUPAC Name2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCOc1ccnc2c1C(C1CCN(c3cc(C(=O)N[C@H](C)CN(C)C)nc(OCC4(C#N)CC4)n3)CC1)=NC2
InChIInChI=1S/C28H36N8O3/c1-18(15-35(2)3)32-26(37)20-13-23(34-27(33-20)39-17-28(16-29)8-9-28)36-11-6-19(7-12-36)25-24-21(14-31-25)30-10-5-22(24)38-4/h5,10,13,18-19H,6-9,11-12,14-15,17H2,1-4H3,(H,32,37)/t18-/m1/s1
InChIKeyDVQKOUOJGIJOSQ-GOSISDBHSA-N
XLogP2.46
TPSA128.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 126680808) is 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide is COc1ccnc2c1C(C1CCN(c3cc(C(=O)N[C@H](C)CN(C)C)nc(OCC4(C#N)CC4)n3)CC1)=NC2.
What is the InChIKey of 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is DVQKOUOJGIJOSQ-GOSISDBHSA-N. The full InChI is InChI=1S/C28H36N8O3/c1-18(15-35(2)3)32-26(37)20-13-23(34-27(33-20)39-17-28(16-29)8-9-28)36-11-6-19(7-12-36)25-24-21(14-31-25)30-10-5-22(24)38-4/h5,10,13,18-19H,6-9,11-12,14-15,17H2,1-4H3,(H,32,37)/t18-/m1/s1.
What are the key properties of 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 532.65 g/mol, XLogP of 2.46, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 126680808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).